[ CAS No. 112-54-9 ] {[proInfo.proName]}

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2D 3D

Structure of 112-54-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 112-54-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 112-54-9 ]

SDS Specification

Alternatived Products of [ 112-54-9 ]

Product Details of [ 112-54-9 ]

CAS No. :	112-54-9	MDL No. :	MFCD00007017
Formula :	C₁₂H₂₄O	Boiling Point :	-
Linear Structure Formula :	H(CH₂)₁₁CHO	InChI Key :	HFJRKMMYBMWEAD-UHFFFAOYSA-N
M.W :	184.32	Pubchem ID :	8194
Synonyms :

Calculated chemistry of [ 112-54-9 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	10
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.0
TPSA :	17.07 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.22
Log Po/w (XLOGP3) :	4.89
Log Po/w (WLOGP) :	4.11
Log Po/w (MLOGP) :	3.27
Log Po/w (SILICOS-IT) :	4.2
Consensus Log Po/w :	3.94

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.4
Solubility :	0.0728 mg/ml ; 0.000395 mol/l
Class :	Soluble
Log S (Ali) :	-4.98
Solubility :	0.00191 mg/ml ; 0.0000104 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.26
Solubility :	0.01 mg/ml ; 0.0000545 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	1.83

Safety of [ 112-54-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P362+P364-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 112-54-9 ]

* 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 [ 112-54-9 ]
Downstream synthetic route of [ 112-54-9 ]

[ 112-54-9 ] Synthesis Path-Upstream 1~1

1
[ 112-54-9 ]
[ 10233-13-3 ]

Reference： [1] Organic and Biomolecular Chemistry, 2011, vol. 9, # 16, p. 5648 - 5651

[ 112-54-9 ] Synthesis Path-Downstream 1~7

1
[ 109-97-7 ]
[ 112-54-9 ]
[ 167482-99-7 ]
[ 22112-83-0 ]
5,10,15-tris[4-(methoxycarbonyl)phenyl]-20-undecyl-21H,23H-porphine [ No CAS ]
5,10-bis[4-(methoxycarbonyl)phenyl]-15,20-diundecyl-21H,23H-porphine [ No CAS ]
5,15-bis[4-(methoxycarbonyl)phenyl]-10,20-diundecyl-21H,23H-porphine [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2000,p. 4047 - 4057
[2]European Journal of Organic Chemistry,2000,p. 4047 - 4057
[3]European Journal of Organic Chemistry,2000,p. 4047 - 4057

2
[ 109-97-7 ]
[ 112-54-9 ]
[ 1571-08-0 ]
[ 22112-83-0 ]
5,10,15-tris[4-(methoxycarbonyl)phenyl]-20-undecyl-21H,23H-porphine [ No CAS ]
5,10-bis[4-(methoxycarbonyl)phenyl]-15,20-diundecyl-21H,23H-porphine [ No CAS ]
5-[4-(methoxycarbonyl)phenyl]-10,15,20-triundecyl-21H,23H-porphine [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2000,p. 4047 - 4057
[2]European Journal of Organic Chemistry,2000,p. 4047 - 4057

3
[ 112-54-9 ]
[ 17114-97-5 ]
[ 1162684-84-5 ]

Reference： [1]Tetrahedron,2009,vol. 65,p. 4156 - 4164
[2]European Journal of Organic Chemistry,2012,p. 345 - 352

4
[ 112-54-9 ]
[ 35661-51-9 ]
[ 1158960-32-7 ]

Reference： [1]Synthesis,2009,p. 1007 - 1013

5
[ 112-54-9 ]
[ 1080-12-2 ]
(E)-5-hydroxy-1-(4'-hydroxy-3'-methoxyphenyl)-1-hexadecen-3-one [ No CAS ]
[ 1620741-18-5 ]

Yield	Reaction Conditions	Operation in experiment
37.5%; 19.9%		General procedure: 1.0 equivalent of (E)-4-(4?-hydroxy-3?-methoxyphenyl)-3-buten-2-one in dry THF (0.7 M) was added to a flame-dried flask under argon, and cooled to -78 C. 1.0 equivalent of n-BuLi in hexane (1.60 M) was then added. After the mixture was stirred for 30 min, LDA prepared with 1.3 equivalent of diisopropyl amine and 1.0 equivalent of n-BuLi in 0.7 M THF at -78C was sequentially added dropwise. The reaction was stirred at -78 C for 3 h, 1.1 equivalent of the appropriate aldehyde (hexanal or dodecanal) in THF (0.7 M) was then introduced into the reaction system. After stirring for another 3 h at the same temperature, the mixture was warmed to 0 C for 1 h, then quenched with 10% HCl and extracted using ether. The combined organic layers were dried over sodium sulphate and concentrated. Silica gel column purification of the crude product provided dehydrogingerols or dehydroshogaols, respectively.

Reference： [1]Food Chemistry,2014,vol. 165,p. 191 - 197

6
[ 112-54-9 ]
[ 2605-68-7 ]
methyl 2-methyltetradec-2-enoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
96%	In tetrahydrofuran; for 7h;Reflux;	Methyl (triphenylphosphoranylidene) propionate 21 (10.00g, 28.7mmol) was added to a solution of dodecyl aldehyde 22 (4mL, 18.1mmol) in THF (50mL) stirred at ambient temperature. Stirring was then continued for 7hat reflux temperature (when TLC showed completion of the reaction). The solvent was removed under reduced pressure. Et2O (20mL) was added. The solids were filtered off. The filtrate was concentrated by rotary evaporation. The residue was purified by flash chromatography (20:1 n-hexane/EtOAc) on silica gel to afford 23 as light yellow oil (4.4g, 17.4mmol, 96%, (E)/(Z)=97:3): 1H NMR (400MHz, CDCl3): δ 6.76 (tq, J=7.5, 1.3Hz, 1H), 3.73 (s, 3H), 2.16 (q, J=7.5Hz, 2H), 1.82 (s, 3H), 1.42 (quint, J=7.1Hz, 2H), 1.35-1.20 (m, 16H), 0.88 (t, J=6.9Hz, 3H); 13C NMR (100MHz, CDCl3): δ 168.7, 142.8, 127.3, 51.6, 31.9, 29.61, 29.59, 29.5, 29.4, 29.33, 29.30, 28.6, 28.5, 22.7, 14.1, 12.3; FT-IR (film): 2925, 2854, 1718, 1651, 1464, 1435, 1263, 1192, 1139, 1103cm-1. ESI-MS: m/z 255.4 ([M+H]+); ESI-HRMS calcd for C16H31O2 ([M+H]+): 255.2319, found 255.2315.

Reference： [1]Tetrahedron,2017,vol. 73,p. 1265 - 1274

7
[ 112-54-9 ]
[ 149-32-6 ]
2-undecyl-4-(hydroxymethyl)-1,3-dioxan-5-ol [ No CAS ]
C₁₆H₃₂O₄ [ No CAS ]
C₁₆H₃₂O₄ [ No CAS ]

Reference： [1]Green Chemistry,2018,vol. 20,p. 1250 - 1261

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Technical Information

? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Fischer Indole Synthesis ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Heat of Combustion ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Julia-Kocienski Olefination ? Knoevenagel Condensation ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reformatsky Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Stetter Reaction ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

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[ CAS No. 112-54-9 ] {[proInfo.proName]}

Quality Control of [ 112-54-9 ]

Related Doc. of [ 112-54-9 ]

Product Details of [ 112-54-9 ]

Calculated chemistry of [ 112-54-9 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 112-54-9 ]

Application In Synthesis of [ 112-54-9 ]

[ 112-54-9 ] Synthesis Path-Upstream 1~1

[ 112-54-9 ] Synthesis Path-Downstream 1~7

Technical Information

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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