3-Methyl-2-cyclopentenone - CAS 2758-18-1

Catalog:	BB019616
Product Name:	3-Methyl-2-cyclopentenone
CAS:	2758-18-1
Synonyms:	3-methylcyclopent-2-en-1-one

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Computed Properties

IUPAC Name:	3-methylcyclopent-2-en-1-one
Description:	3-Methyl-2-cyclopentenone (CAS# 2758-18-1) is a useful research chemical.
Molecular Weight:	96.13
Molecular Formula:	C6H8O
Canonical SMILES:	CC1=CC(=O)CC1
InChI:	InChI=1S/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3
InChI Key:	CHCCBPDEADMNCI-UHFFFAOYSA-N
Boiling Point:	74 °C (15 mmHg)
Density:	0.98 g/cm³
Solubility:	soluble in water; soluble in oil
Appearance:	Pale straw-coloured liquid
MDL:	MFCD00001403
LogP:	1.29560

Publication Number	Title	Priority Date
CN-113267434-A	Cigarette smoke oral deposition simulation device and method	20210623
CN-112796145-A	Moss scented cigarette paper, its preparation method and use	20210202
US-11033516-B1	Combination therapies with disulfiram	20200918
US-11065214-B1	Combination therapies with disulfiram	20200918
CN-112028757-A	Preparation method of 3-methyl-2-cyclopentene-1-ketone	20200908

PMID	Publication Date	Title	Journal
22797778	20120713	Antimycobacterial activity of constituents from Foeniculum vulgare var. dulce grown in Mexico	Molecules (Basel, Switzerland)
22173925	20120301	Structure elucidation of the diagnostic product ion at m/z 97 derived from androst-4-en-3-one-based steroids by ESI-CID and IRMPD spectroscopy	Journal of the American Society for Mass Spectrometry
18095682	20080116	Origins of selectivity for the [2+2] cycloaddition of alpha,beta-unsaturated ketones within a porous self-assembled organic framework	Journal of the American Chemical Society
12967102	20030901	Particle growth by acid-catalyzed heterogeneous reactions of organic carbonyls on preexisting aerosols	Environmental science & technology

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	122
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	96.057514874
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	96.057514874
Rotatable Bond Count:	0
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5