[ CAS No. 59997-51-2 ] {[proInfo.proName]}

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Quality Control of [ 59997-51-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 59997-51-2 ]

SDS Specification

Alternatived Products of [ 59997-51-2 ]

Product Details of [ 59997-51-2 ]

CAS No. :	59997-51-2	MDL No. :	MFCD00010208
Formula :	C₇H₁₁NO	Boiling Point :	No data available
Linear Structure Formula :	NCCH₂COC(CH₃)₃	InChI Key :	MXZMACXOMZKYHJ-UHFFFAOYSA-N
M.W :	125.17	Pubchem ID :	108871
Synonyms :

Calculated chemistry of [ 59997-51-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.45
TPSA :	40.86 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	0.71
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	1.18

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	6.8 mg/ml ; 0.0543 mol/l
Class :	Very soluble
Log S (Ali) :	-1.7
Solubility :	2.52 mg/ml ; 0.0201 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	4.08 mg/ml ; 0.0326 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

Safety of [ 59997-51-2 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	3439
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 59997-51-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 59997-51-2 ]
Downstream synthetic route of [ 59997-51-2 ]

[ 59997-51-2 ] Synthesis Path-Upstream 1~2

1
[ 59997-51-2 ]
[ 637-04-7 ]
[ 898537-77-4 ]

Yield	Reaction Conditions	Operation in experiment
90%	at 80℃;	General procedure: A solution of the corresponding substituted phenylhydrazine hydrochloride (1 equiv.) and pivaloylacetonitrile (1.2 equiv.) was stirred overnight at 80 °C in ethanol. The solution was extracted with EtOAc. The organic layer was washed with water and brine, dried (MgSO4), filtered, and evaporated to dryness.#10;#10;
79%	With hydrogenchloride In ethanol for 48 h; Reflux	General procedure: A solution of 4-tolyllhydrazine hydrochloride(5.20 g, 33 mmol) and pentylacyl acetonitrile (3.75 g, 30 mmol) in 0.4 M ethanolic solution of HCl(100 mL) was heated under reflux during 48 h. After cooling to room temperature, 1M NaOH wasadded to the mixture until the pH reached 10–11. The mixture was partitioned between water and ethylacetate. The water phase was extracted twice with dichloromethane. The organic phases werecombined and washed with water and brine, then dried with Na₂SO₄. Evaporation of the solvent invacuo afforded the crude product, which was subjected to recrystallization from ethyl acetate andpetroleum ether to produce compound 25a as a white solid (5.88 g, 86percent yield).

Reference： [1] Molecules, 2016, vol. 21, # 5,
[2] Molecules, 2014, vol. 19, # 2, p. 2004 - 2028
[3] Journal of Medicinal Chemistry, 2002, vol. 45, # 14, p. 2994 - 3008
[4] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2013, vol. 52, # 6, p. 818 - 823

2
[ 59997-51-2 ]
[ 536-89-0 ]
[ 898537-77-4 ]

Reference： [1] Journal of Medicinal Chemistry, 2009, vol. 52, # 13, p. 3915 - 3926
[2] Journal of the American Chemical Society, 2009, vol. 131, # 37, p. 13286 - 13296
[3] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 6, p. 1772 - 1777
[4] Patent: US2009/131437, 2009, A1, . Location in patent: Page/Page column 21
[5] MedChemComm, 2016, vol. 7, # 7, p. 1421 - 1428

[ 59997-51-2 ] Synthesis Path-Downstream 1~6

1
[ 59997-51-2 ]
[ 658-27-5 ]
[ 476637-06-6 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2000,vol. 10,p. 2051 - 2054
[2]Bioorganic and Medicinal Chemistry Letters,2008,vol. 18,p. 1772 - 1777

2
[ 59997-51-2 ]
[ 2243-58-5 ]
5-tert-butyl-2-naphthalen-2-yl-2H-pyrazol-3-ylamine [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 2994 - 3008

3
[ 14150-64-2 ]
[ 59997-51-2 ]
(5-amino-3-tert-butyl-pyrazol-1-yl)-acetic acid [ No CAS ]

Reference： [1]Tetrahedron Letters,2004,vol. 45,p. 619 - 621

4
[ 59997-51-2 ]
[ 60481-51-8 ]
[ 1025893-78-0 ]

Yield	Reaction Conditions	Operation in experiment
90%	In ethanol; for 5h;Reflux;	a. 5-tert-Butyl-2-(3,4-dimethyl-phenyl)-2H-pyrazol-3-ylamine (Intermediate Ja) A black solution of <strong>[60481-51-8]3,4-dimethylphenyl hydrazine hydrochloride</strong> (Apollo, 1.73 g, 10.0 mmol) and 4,4-dimethyl-3-oxopentanenitrile (1.38 g, 11.0 mmol) in EtOH (20 mL) was stirred at reflux for 5 h. The cooled solution was concentrated in vacuo, redissolved in diethyl ether (20 mL) and washed with aqueous NaOH solution (1M, 20 mL). The aqueous was extracted with diethyl ether (2*20 mL), then the combined organics washed with brine (20 mL), dried (Na2SO4), filtered and concentrated in vacuo to leave the title compound (2.18 g, 90percent). LCMS (Method 3): Rt 2.75 min, m/z 244 [MH+].
90%	In ethanol; for 5h;Reflux;	A black solution of <strong>[60481-51-8]3,4-dimethylphenyl hydrazine hydrochloride</strong> (Apollo, 1.73 g, 10.0 mmol) and 4,4-dimethyl-3-oxopentanenitrile (1.38 g, 11.0 mmol) in EtOH (20 mL) was stirred at reflux for 5 h. The cooled solution was concentrated in vacuo, redissolved in diethyl ether (20 mL) and washed with aqueous NaOH solution (1M, 20 mL). The aqueous was extracted with diethyl ether (2 x 20 mL), then the combined organics washed with brine (20 mL), dried (Na2S04), filtered and concentrated in vacuo to leave the title compound (2.18 g, 90percent). LCMS (Method 3): Rt 2.75 min, m/z 244 [MH+].
490 mg	With triethylamine; In toluene; for 5h;Reflux;	Example 62 3-(tert-butyl)-1-(3,4-dimethylphenyl)-1H-pyrazol-5-amine To a solution of pivaloylacetonitrile (400 mg) in toluene (10 mL) were added <strong>[60481-51-8]3,4-dimethylphenylhydrazine hydrochloride</strong> (520 mg) and triethylamine (0.4 mL) and refluxed with heating for 5 hours. The reaction mixture was added with a saturated sodium hydrogen carbonate aqueous solution. The obtained organic layer was washed with a saturated sodium chloride aqueous solution. The obtained organic layer was dried over anhydrous sodium sulfate and then concentrated under reduced pressure. The obtained residue was purified on silica gel column chromatography (hexane : ethyl acetate = 4 : 1) to give the titled compound (490 mg) having the following physical data. TCL : Rf 0.41 (Hexane : Ethyl Acetate = 4 : 1).

Reference： [1]Organic Process Research and Development,2010,vol. 14,p. 650 - 656
[2]Patent: US2014/364412,2014,A1 .Location in patent: Paragraph 0495; 0496
[3]Patent: WO2014/195402,2014,A1 .Location in patent: Page/Page column 106
[4]Organic Process Research and Development,2011,vol. 15,p. 841 - 854
[5]Patent: EP2842955,2015,A1 .Location in patent: Paragraph 0260

5
[ 59997-51-2 ]
[ 940875-99-0 ]
[ 725685-92-7 ]

Yield	Reaction Conditions	Operation in experiment
23%	In ethanol; for 18h;Reflux;	To a suspension of <strong>[940875-99-0]ethyl 3-hydrazinylbenzoate hydrochloride</strong> (500 mg, 2.31 mmol) in EtOH (20 mL) was added 4,4-dimethyl-3-oxopentanenitrile (318 mg, 2.54 mmol). The reaction mixture was heated to reflux for 18 hours, then cooled to ambient temperature and concentrated in vacuo. The crude product was purified by silica column chromatography, eluting with 0-5% MeOH/DCM to yield the product as a yellow oil (154 mg, 23% yield). MS (apci) m/z = 288.2 (M+H).
23%	In ethanol; for 18h;Reflux;	Intermediate PI Ethyl 3 -(5 -amino-3 -tert-butyl- 1 H- yrazol- 1 - vPbenzoate [00364] To a suspension of <strong>[940875-99-0]ethyl 3-hydrazinylbenzoate hydrochloride</strong> (500 mg, 2.31 mmol) in EtOH (20 mL) was added 4,4-dimethyl-3-oxopentanenitrile (318 mg, 2.54 mmol). The reaction mixture was heated to reflux for 18 hours, then cooled to ambient temperature and concentrated in vacuo. The crude product was purified by silica column chromatography, eluting with 0-5% MeOH/DCM to yield the product as a yellow oil (154 mg, 23% yield). MS (apci) m/z = 288.2 (M+H).
23%	In ethanol; for 18h;Reflux;	1005481 To a suspension of <strong>[940875-99-0]ethyl 3-hydrazinylbenzoate hydrochloride</strong> (500 mg, 2.31 mmol) in EtOH (20 mL) was added 4,4-dimethyl-3-oxopentanenitrile (318 mg, 2.54 mmol). The reaction mixture was heated to reflux for 18 hours, then cooled to ambient temperature and concentrated in vacuo. The crude product was purified by silica column chromatography, eluting with 0-5% MeOH/DCM to yield the product as a yellow oil (154 mg, 23% yield). MS (apci) mlz = 288.2 (M+H).

23%	In ethanol; for 18h;Reflux;	Intermediate PI Ethyl 3-(5-amino-3-tert-butyl-lH-pyrazol-l -vDbenzoate [00479] To a suspension of <strong>[940875-99-0]ethyl 3-hydrazinylbenzoate hydrochloride</strong> (500 mg, 2.31 mmol) in EtOH (20 mL) was added 4,4-dimethyl-3-oxopentanenitrile (318 mg, 2.54 mmol). The reaction mixture was heated to reflux for 18 hours, then cooled to ambient temperature and concentrated in vacuo. The crude product was purified by silica column chromatography, eluting with 0-5% MeOH/DCM to yield the product as a yellow oil (154 mg, 23% yield). MS (apci) m/z = 288.2 (M+H).
23%	In ethanol; for 16h;Reflux;	To a suspension of <strong>[940875-99-0]ethyl 3-hydrazinylbenzoate hydrochloride</strong> (500 mg, 2.31 mmol) in EtOH (20 mL) was added 4,4-dimethyl-3-oxopentanenitrile (318 mg, 2.54 mmol). The reaction mixture was heated to reflux for 18 hours, then cooled to ambient temperature and concentrated in vacuo. The crude product was purified by silica column chromatography, eluting with 0-5% MeOH/DCM to yield the product as a yellow oil (154 mg, 23% yield). MS (apci) m/z = 288.2 (M+H).
23%	In ethanol; for 18h;Reflux;	Intermediate P1 Ethyl 3 -(5 -amino-3 -tert-butyl- 1 H-pyrazol- 1 -yl)benzoate1006771 To a suspension of <strong>[940875-99-0]ethyl 3-hydrazinylbenzoate hydrochloride</strong> (500 mg, 2.31 mmol) in EtOH (20 mL) was added 4,4-dimethyl-3-oxopentanenitrile (318 mg, 2.54 mmol). The reaction mixture was heated to reflux for 18 hours, then cooled to ambient temperature and concentrated in vacuo. The crude product was purified by silica column chromatography, eluting with 0-5% MeOH/DCM to yield the product as a yellow oil (154 mg, 23% yield). MS (apci) mlz = 288.2 (M+H).
23%	In ethanol; for 18h;Reflux;	To a suspension of <strong>[940875-99-0]ethyl 3-hydrazinylbenzoate hydrochloride</strong> (500 mg, 2.31 mmol) in EtOH (20 mL) was added 4,4-dimethyl-3-oxopentanenitrile (318 mg, 2.54 mmol). The reaction mixture was heated to reflux for 18 hours, then cooled to ambient temperature and concentrated in vacuo. The crude product was purified by silica column chromatography, eluting with 0-5% MeOH/DCM to yield the product as a yellow oil (154 mg, 23% yield). MS (apci) m/z = 288.2 (M+H).

Reference： [1]Patent: WO2012/158413,2012,A2 .Location in patent: Page/Page column 94
[2]Patent: WO2014/78322,2014,A1 .Location in patent: Paragraph 00364
[3]Patent: WO2014/78325,2014,A1 .Location in patent: Paragraph 00548
[4]Patent: WO2014/78408,2014,A1 .Location in patent: Paragraph 00479
[5]Patent: WO2014/78328,2014,A1 .Location in patent: Paragraph 00476
[6]Patent: WO2014/78331,2014,A1 .Location in patent: Paragraph 00677
[7]Patent: WO2014/78454,2014,A1 .Location in patent: Paragraph 00617

6
[ 59997-51-2 ]
[ 17356-08-0 ]
[ 303994-99-2 ]

Yield	Reaction Conditions	Operation in experiment
95%	With tert.-butylhydroperoxide; 2,2'-azobis(isobutyronitrile); In methanol; at 20.0℃;	General procedure: General procedure: The substrate 1 (1.0 mmol) and thiourea 2(2.0 mmol) were added to solvent (5 mL methanol) at room tem-perature. To the reaction mixture, TBHP (3.0 mmol) and AIBN(0.2 mmol) were added respectively. The reaction mixture wasstirred at room temperature (for substrates 1a-f) or reux tem-perature (for substrates 1g-r) until TLC indicated the total consumption of 1 (for substrates 1p-q, the reaction time is 24 h).The residue was treated with saturated aqueous NaHCO3 (50 mL)and then extracted with EA (30 mL 3). The organic phase waswashed with brine (50 mL 1), dried over anhydrous Na2SO4. Thesolvent was removed and the residue was puried by ash columnchromatography on silica gel (EA/PE) to afford the desired compound 3.
95%	With tert.-butylhydroperoxide; 2,2'-azobis(isobutyronitrile); In methanol; at 20.0℃; for 2.0h;	3-carbonyl-3-tert-butylpropionitrile (I-d) (125 mg)And thiourea (II) (152 mg) were added to methanol (5 mL) at room temperature.Add to reactionPeroxy tert-butyl alcohol (288 μL)And azobisisobutyronitrile (33mg),Stir at room temperature for 2 hours.After the reaction was completed, saturated aqueous sodium bicarbonate (50 mL) was added.Extract with ethyl acetate,The organic phase is dried over anhydrous sodium sulfate and concentrated under reduced pressure to give a crude product.The crude product was isolated and purified by column chromatography (ethyl acetate: petroleum ether (v/v) = 3:7).2-amino-4-tert-butyl-5-carbonitrilethiazole (III-d) (173 mg) was obtained as a white solid. Yield: 95%.

Reference： [1]Tetrahedron,2018,vol. 74,p. 2107 - 2114
[2]Patent: CN107739350,2018,A .Location in patent: Paragraph 0045; 0046; 0047

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Technical Information

? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Blaise Reaction ? Bucherer-Bergs Reaction ? Catalytic Hydrogenation ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Grignard Reaction ? Heat of Combustion ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reformatsky Reaction ? Ritter Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stobbe Condensation ? Tebbe Olefination ? Thorpe-Ziegler Reaction ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

Historical Records

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Ghs Precautionary Statements

Precautionary Statements-General
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P103	Read label before use
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Code	Phrase
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P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
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P234	Keep only in original container.
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P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 59997-51-2 ] {[proInfo.proName]}

Quality Control of [ 59997-51-2 ]

Related Doc. of [ 59997-51-2 ]

Product Details of [ 59997-51-2 ]

Calculated chemistry of [ 59997-51-2 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 59997-51-2 ]

Application In Synthesis of [ 59997-51-2 ]

[ 59997-51-2 ] Synthesis Path-Upstream 1~2

[ 59997-51-2 ] Synthesis Path-Downstream 1~6

Technical Information

Related Functional Groups of [ 59997-51-2 ]

Aliphatic Chain Hydrocarbons

Ketones

Nitriles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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[ 59997-51-2 ]