5-Methyl-1-hexanol - CAS 627-98-5

Catalog:	BB031805
Product Name:	5-Methyl-1-hexanol
CAS:	627-98-5
Synonyms:	5-methylhexan-1-ol

Technical Data

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Computed Properties

IUPAC Name:	5-methylhexan-1-ol
Description:	5-Methyl-1-hexanol (CAS# 627-98-5) is an intermediate used in the synthesis of flavolipids as antitumor agents.
Molecular Weight:	116.20
Molecular Formula:	C7H16O
Canonical SMILES:	CC(C)CCCCO
InChI:	InChI=1S/C7H16O/c1-7(2)5-3-4-6-8/h7-8H,3-6H2,1-2H3
InChI Key:	ZVHAANQOQZVVFD-UHFFFAOYSA-N
Boiling Point:	167-168 °C
Density:	0.823 g/cm³
Appearance:	Colorless liquid
MDL:	MFCD00072703
LogP:	1.80500

Publication Number	Title	Priority Date
CN-113426475-A	Alpha, beta-unsaturated aldehyde ketone hydrogenation catalyst and preparation method thereof	20210714
CN-112608402-A	Styrene block copolymer and preparation method thereof	20201210
CN-112490369-A	Preparation method of semiconductor material, perovskite semiconductor device and preparation method thereof	20201118
CN-112079979-A	Bio-based pentamethylene diisocyanate curing agent and preparation method and application thereof	20200907
CN-111979001-A	Diesel oil additive and preparation method thereof	20200820

PMID	Publication Date	Title	Journal
22216190	20110101	Degradation of pheromone and plant volatile components by a same odorant-degrading enzyme in the cotton leafworm, Spodoptera littoralis	PloS one
21124773	20101129	Characterization of an antennal carboxylesterase from the pest moth Spodoptera littoralis degrading a host plant odorant	PloS one

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Related Functional Groups

Oxygen Compounds

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[1006443-01-1]
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GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P312, P302+P352, P303+P361+P353, P321, P330, P332+P313, P362, P370+P378, P403+P235, and P501
Signal Word:	Warning

Complexity:	41.7
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:	4
Topological Polar Surface Area:	20.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1