[ CAS No. 591-68-4 ] {[proInfo.proName]}

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2D 3D

Structure of 591-68-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 591-68-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 591-68-4 ]

SDS Specification

Alternatived Products of [ 591-68-4 ]

Product Details of [ 591-68-4 ]

CAS No. :	591-68-4	MDL No. :	MFCD00015258
Formula :	C₉H₁₈O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OKJADYKTJJGKDX-UHFFFAOYSA-N
M.W :	158.24	Pubchem ID :	61137
Synonyms :		Chemical Name :	Butyl pentanoate

Calculated chemistry of [ 591-68-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.66
TPSA :	26.3 ?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) :	-5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.34 mg/ml ; 0.00846 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.188 mg/ml ; 0.00119 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.276 mg/ml ; 0.00174 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Safety of [ 591-68-4 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 591-68-4 ]

* 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.

Downstream synthetic route of [ 591-68-4 ]

[ 591-68-4 ] Synthesis Path-Downstream 1~14

1
[ 71-36-3 ]
[ 109-52-4 ]
[ 591-68-4 ]

Yield	Reaction Conditions	Operation in experiment
	In water; at 40℃; for 2h;Enzymatic reaction;Catalytic behavior;	General procedure: The conversion of valeric acid to ethyl valerate was investigated in order to evaluate the activityof the synthetized biocatalysts. Valeric acid and different alcohols (EtOH, MeOH, iPrOH, BuOH) wereused as reaction substrates. For optimization purposes, different experimental sets were conducted in order to evaluate thebiocatalyst load (molar ratio 1:2 of valeric acid to EtOH, 1000 rpm, 40 °C, 2 h in CH batch reactor),the presence of water (1:2 molar ratio valeric acid to EtOH, 12percent m/v of biosilicified enzyme, 1000 rpm, 40 °C, 2 h CH in batch reactor), the stirring rate (different molar ratios of valeric acid to EtOH, 12percent m/vof biosilicified enzymes, 250?1000 rpm, 40 °C, 2 h CH in batch reactor) and the reaction temperature(different molar ratios of valeric acid to EtOH, 12percent m/v of biosilicified enzyme, 1000 rpm, 2 h CH inbatch reactor). In a typical esterification reaction, valeric acid was added to each alcoholic solution at 1:1, 1:2 and1:3 molar ratios. In all the experiments 12percent m/v of biosilicified lipase was used. Mixtures were placed ina microwave reactor (CEM-Discover, Matthews, NC, USA) or in a Carousel Reaction Station? (RadleyDiscovery Technologies, Saffron Walden, UK) for MW or CH experiments, respectively. Esterificationwas conducted for 2 h in all cases, with continuous temperature measurement and periodic sampling.Blank reactions containing the free CalB were run under identical conditions using comparable enzymequantities (12percent m/v of not-immobilized CalB).

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,2002,vol. 41,p. 1919 - 1922
[2]Journal of the Chemical Society,1948,p. 631
[3]Journal of Molecular Catalysis B: Enzymatic,2011,vol. 72,p. 150 - 156
[4]Russian Journal of Applied Chemistry,2014,vol. 87,p. 773 - 779
Zh. Prikl. Khim. (S.-Peterburg, Russ. Fed.),2014,vol. 87,p. 767 - 774,8
[5]Molecules,2018,vol. 23
[6]Journal of Agricultural and Food Chemistry,2019,vol. 67,p. 499 - 506

2
[ 2082-59-9 ]
[ 591-68-4 ]

Reference： [1]Journal of Organic Chemistry,1970,vol. 35,p. 3167 - 3170

3
[ 26719-05-1 ]
[ 591-68-4 ]

Reference： [1]Journal of general chemistry of the USSR,1978,vol. 48,p. 1456 - 1459
Zhurnal Obshchei Khimii,1978,vol. 48,p. 1591 - 1594

4
[ 638-29-9 ]
[ 71-36-3 ]
[ 591-68-4 ]

Reference： [1]Journal of the American Chemical Society,1974,vol. 96,p. 4069 - 4075
[2]Journal of the Chemical Society. Perkin transactions II,1983,p. 1609 - 1618

5
[ 61097-75-4 ]
[ 71-36-3 ]
[ 591-68-4 ]

Reference： [1]Tetrahedron Letters,1976,p. 2283 - 2286

6
[ 201230-82-2 ]
[ 2374-26-7 ]
[ 71-36-3 ]
[ 591-68-4 ]

Reference： [1]Chemical Communications (London),1966,p. 126 - 127

7
[ 109-65-9 ]
[ 16179-36-5 ]
[ 591-68-4 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1993,vol. 32,p. 684 - 687

8
[ 502-56-7 ]
[ 591-68-4 ]

Reference： [1]Synlett,1997,vol. 1997,p. 971 - 973
[2]Tetrahedron,1993,vol. 49,p. 8169 - 8178
[3]Tetrahedron Letters,2001,vol. 42,p. 8969 - 8971

9
[ 925-19-9 ]
[ 106-98-9 ]
[ 111-65-9 ]
[ 591-68-4 ]
[ 106-97-8 ]
[ 109-52-4 ]

Reference： [1]Journal of Physical Chemistry,1983,vol. 87,p. 3074 - 3079

10
[ 24406-16-4 ]
[ 81357-55-3 ]
[ 591-68-4 ]

Reference： [1]Journal of the Chemical Society. Chemical communications,1981,p. 1231 - 1232

11
[ 201230-82-2 ]
[ 71-36-3 ]
[ 137-32-6 ]
[ 71-41-0 ]
[ 123-86-4 ]
[ 502-56-7 ]
[ 591-68-4 ]
[ 106-97-8 ]

Reference： [1]Journal of Organometallic Chemistry,1987,vol. 322,p. 89 - 98

12
[ 109-65-9 ]
[ 109-52-4 ]
[ 591-68-4 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1993,vol. 32,p. 793 - 794
[2]Analytical Chemistry,1983,vol. 55,p. 822 - 826

13
[ 123-86-4 ]
[ 201230-82-2 ]
[ 591-68-4 ]
[ 802294-64-0 ]
[ 141-78-6 ]
[ 142-62-1 ]
[ 106-97-8 ]
[ 109-52-4 ]

Reference： [1]Journal of Organometallic Chemistry,1985,vol. 289,p. 97 - 106

14
[ 141-32-2 ]
tetramethylammonium phenyltriethylborate [ No CAS ]
[ 591-68-4 ]

Reference： [1]Tetrahedron Letters,1995,vol. 36,p. 5483 - 5486

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Isomers

Technical Information

? Acyl Group Substitution ? Bouveault-Blanc Reduction ? Catalytic Hydrogenation ? Complex Metal Hydride Reductions ? Ester Cleavage ? Heat of Combustion ? Reactions with Organometallic Reagents ? Specialized Acylation Reagents-Carbodiimides and Related Reagents

Historical Records

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[ 591-68-4 ]

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[ 123-29-5 ]

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Ethyl nonanoate

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Diethyl glutarate

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P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
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P233	Keep container tightly closed.
P234	Keep only in original container.
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P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
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P281	Use personal protective equipment as required.
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Response
Code	Phrase
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P304	IF INHALED:
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P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
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P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
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P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
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P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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P373	DO NOT fight fire when fire reaches explosives.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
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P391	Collect spillage. Hazardous to the aquatic environment
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P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
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.
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P401
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P420	Store away from other materials.
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P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
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P410 + P403	Protect from sunlight. Store in a well-ventilated place.
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
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H250	Catches fire spontaneously if exposed to air
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H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
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H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 591-68-4 ] {[proInfo.proName]}

Quality Control of [ 591-68-4 ]

Related Doc. of [ 591-68-4 ]

Product Details of [ 591-68-4 ]

Calculated chemistry of [ 591-68-4 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 591-68-4 ]

Application In Synthesis of [ 591-68-4 ]

[ 591-68-4 ] Synthesis Path-Downstream 1~14

Technical Information

Related Functional Groups of [ 591-68-4 ]

Aliphatic Chain Hydrocarbons

Esters

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 591-68-4 ]