3-Methylcyclopentanone - CAS 1757-42-2

Catalog:	BB013164
Product Name:	3-Methylcyclopentanone
CAS:	1757-42-2
Synonyms:	3-methylcyclopentan-1-one

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Computed Properties

IUPAC Name:	3-methylcyclopentan-1-one
Description:	3-Methylcyclopentanone (CAS# 1757-42-2) is a metabolite used for the synthesis of various pharmaceutical derivatives and was found to be a degredation product of Phytosterols.
Molecular Weight:	98.14
Molecular Formula:	C6H10O
Canonical SMILES:	CC1CCC(=O)C1
InChI:	InChI=1S/C6H10O/c1-5-2-3-6(7)4-5/h5H,2-4H2,1H3
InChI Key:	AOKRXIIIYJGNNU-UHFFFAOYSA-N
Boiling Point:	145 °C
Purity:	99 %
Density:	0.913 g/cm³
Appearance:	Colorless to pale yellow liquid.
Storage:	Flammables area
MDL:	MFCD00001416
LogP:	1.37550

Publication Number	Title	Priority Date
CN-113248441-A	Dual-functional ionic liquid, preparation method thereof and application thereof in catalytic synthesis of bisphenol compound	20210430
CN-112811970-A	Preparation method of 2-alkoxy-2-cyclopentene-1-ketone	20200604
WO-2021199940-A1	Manufacturing method for resist composition and pattern forming method	20200331
WO-2021182182-A1	Treatment liquid and pattern forming method	20200312
CN-113311661-A	Photoresist underlayer composition and method for manufacturing semiconductor device	20200227

PMID	Publication Date	Title	Journal
22836884	20120914	Laser mass spectrometry with circularly polarized light: two-photon circular dichroism	Physical chemistry chemical physics : PCCP
22544648	20120901	Analysis of chirality by femtosecond laser ionization mass spectrometry	Chirality
22010997	20111222	Chiral distinction by ultrashort laser pulses: electron wavepacket dynamics incorporating magnetic interactions	The journal of physical chemistry. A
21232941	20110301	Bioreduction of α,β-unsaturated ketones and aldehydes by non-conventional yeast (NCY) whole-cells	Bioresource technology
21120225	20110214	Circular dichroism in ion yields employing femtosecond laser ionization-the role of laser pulse duration	Physical chemistry chemical physics : PCCP

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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:	86.2
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	98.073164938
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	98.073164938
Rotatable Bond Count:	0
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8