5-Methyl-5-hexen-2-one - CAS 3240-09-3

Catalog:	BB021278
Product Name:	5-Methyl-5-hexen-2-one
CAS:	3240-09-3
Synonyms:	5-methylhex-5-en-2-one

Technical Data

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Computed Properties

IUPAC Name:	5-methylhex-5-en-2-one
Description:	5-Methyl-5-hexen-2-one (CAS# 3240-09-3 ) is a useful research chemical.
Molecular Weight:	112.17
Molecular Formula:	C7H12O
Canonical SMILES:	CC(=C)CCC(=O)C
InChI:	InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h1,4-5H2,2-3H3
InChI Key:	VBCIOOKAKHGVMI-UHFFFAOYSA-N
Boiling Point:	147.3 °C at 760 mmHg
Density:	0.824 g/cm³
LogP:	1.93170

Publication Number	Title	Priority Date
WO-2021195626-A1	The use of molecularly imprinted polymers for the rapid detection of emerging viral outbreaks	20200327
WO-2020186077-A1	Molecularly imprinted polymers for extraction of cannabinoids and uses thereof	20190312
CN-113167695-A	Device for collecting volatile organic compounds	20181113
CN-110734376-A	Preparation method of 2-methyl-4-acetoxyl-2-butenal	20180720
AU-2017353993-A1	Molecularly imprinted polymer beads for extraction of lithium, mercury, and scandium	20161103

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Related Functional Groups

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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, P303+P361+P353, P305+P351+P338, P310, P330, P370+P378, P403+P235, and P501
Signal Word:	Danger

Complexity:	103
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	112.088815002
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	112.088815002
Rotatable Bond Count:	3
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6