2-Methyl-1,3-cyclopentanedione - CAS 765-69-5

Catalog:	BB035615
Product Name:	2-Methyl-1,3-cyclopentanedione
CAS:	765-69-5
Synonyms:	2-methylcyclopentane-1,3-dione

Technical Data

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Computed Properties

IUPAC Name:	2-methylcyclopentane-1,3-dione
Description:	2-Methyl-1,3-cyclopentanedione was used as a reactant in the identification and characterization of benzil (diphenylethane-1,2-dione) analogues as inhibitors of mammalian carboxylesterases.
Molecular Weight:	112.13
Molecular Formula:	C6H8O2
Canonical SMILES:	CC1C(=O)CCC1=O
InChI:	InChI=1S/C6H8O2/c1-4-5(7)2-3-6(4)8/h4H,2-3H2,1H3
InChI Key:	HXZILEQYFQYQCE-UHFFFAOYSA-N
Boiling Point:	213 °C
Density:	1.33 g/cm³
MDL:	MFCD00001406
LogP:	0.55450

Publication Number	Title	Priority Date
CN-111533655-A	Preparation method of long-carbon-chain keto dicarboxylic ester	20200531
WO-2021205324-A1	Curable compositions and methods of using the same	20200408
CN-110746477-A	Total synthesis preparation method of estrone	20191105
CN-112522329-B	Preparation method of optically pure 2, 2-disubstituted-1, 3-cyclopentanediol	20190918
WO-2021049335-A1	Dental polymerizable composition	20190910

PMID	Publication Date	Title	Journal
22853802	20120815	Dyotropic rearrangements of fused tricyclic β-lactones: application to the synthesis of (-)-curcumanolide A and (-)-curcumalactone	Journal of the American Chemical Society
22232713	20111201	Relationship between the Korean Version of the Sniffin' Stick Test and the T&T Olfactometer in the Korean Population	Clinical and experimental otorhinolaryngology
22235175	20110101	Some insights into analytical bias involved in the application of grab sampling for volatile organic compounds: a case study against used Tedlar bags	TheScientificWorldJournal
22319360	20110101	The averaging effect of odorant mixing as determined by air dilution sensory tests: a case study on reduced sulfur compounds	Sensors (Basel, Switzerland)
20689691	20100721	Olfactory dysfunction in Parkinson's disease: Benefits of quantitative odorant examination	International journal of general medicine

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GHS Hazard Statement:	H302 (33.33%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, 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:	112.052429494
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	112.052429494
Rotatable Bond Count:	0
Topological Polar Surface Area:	34.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2