5-Methyl-2-hexanol - CAS 627-59-8

Catalog:	BB031782
Product Name:	5-Methyl-2-hexanol
CAS:	627-59-8
Synonyms:	5-methylhexan-2-ol

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Computed Properties

IUPAC Name:	5-methylhexan-2-ol
Description:	5-Methyl-2-hexanol (CAS# 627-59-8) is a component of essential oils from various plants. It is also used as the carbon-terminal fragment for the synthesis of 6,10,13-Trimethyl-1-tetradecanol having pheromonal activity.
Molecular Weight:	116.20
Molecular Formula:	C7H16O
Canonical SMILES:	CC(C)CCC(C)O
InChI:	InChI=1S/C7H16O/c1-6(2)4-5-7(3)8/h6-8H,4-5H2,1-3H3
InChI Key:	ZDVJGWXFXGJSIU-UHFFFAOYSA-N
Boiling Point:	148-150 °C
Density:	0.819 g/cm³
Appearance:	Clear colorless liquid
MDL:	MFCD00004558
LogP:	1.80340

Publication Number	Title	Priority Date
CN-111960997-A	Method for synthesizing hydroxyalkyl substituted quinoline derivatives	20200907
CN-112028840-A	Synthetic method of 4-position quinoxalinyl substituted alcohol derivative	20200907
CN-111960997-B	Method for synthesizing hydroxyalkyl substituted quinoline derivatives	20200907
CN-112028840-B	Synthetic method of 4-position quinoxalinyl substituted alcohol derivative	20200907
US-2021300850-A1	Systems and Methods for Purifying Solvents	20200327

PMID	Publication Date	Title	Journal
22836214	20120726	Syntheses of enantiopure aliphatic secondary alcohols and acetates by bioresolution with lipase B from Candida antarctica	Molecules (Basel, Switzerland)
21895199	20110828	Effect of high hydrostatic pressure on the dielectric relaxation in a non-crystallizable monohydroxy alcohol in its supercooled liquid and glassy states	The Journal of chemical physics
21280766	20110128	Debye process and dielectric state of an alcohol in a nonpolar solvent	The Journal of chemical physics
19334849	20090328	Specific heat relaxation of an alcohol and implications for dielectric comparison	The Journal of chemical physics
17764166	20070927	Structure-dependent dc conductivity and relaxation time in the Debye-Stokes-Einstein equation	The journal of physical chemistry. B

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GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501
Signal Word:	Warning

Complexity:	50.3
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	116.120115130
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	116.120115130
Rotatable Bond Count:	3
Topological Polar Surface Area:	20.2 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2