Methyl 3-Oxovalerate - CAS 30414-53-0

Catalog:	BB020586
Product Name:	Methyl 3-Oxovalerate
CAS:	30414-53-0
Synonyms:	3-oxopentanoic acid methyl ester; methyl 3-oxopentanoate

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Computed Properties

IUPAC Name:	methyl 3-oxopentanoate
Description:	Methyl 3-Oxovalerate (CAS# 30414-53-0) is used in the synthesis of anti-Perol stereospecific reductases that can be used in the asymmettric and environmentally friendly reduction of ketones.
Molecular Weight:	130.14
Molecular Formula:	C6H10O3
Canonical SMILES:	CCC(=O)CC(=O)OC
InChI:	InChI=1S/C6H10O3/c1-3-5(7)4-6(8)9-2/h3-4H2,1-2H3
InChI Key:	XJMIXEAZMCTAGH-UHFFFAOYSA-N
Boiling Point:	95-97 °C (48 mmHg)
Density:	1.037 g/cm³
MDL:	MFCD00011705
LogP:	0.52860

Publication Number	Title	Priority Date
US-11046705-B1	Method for preparing etodolac methyl ester	20200318
US-2021171529-A1	Heterocyclic compounds as delta-5 desaturase inhibitors and methods of use	20191125
WO-2021108404-A1	Heterocyclic compounds as delta-5 desaturase inhibitors and methods of use	20191125
WO-2021075558-A1	Adhesive, adhesive sheet and optical member	20191018
WO-2021070132-A1	Bi-aryl dihydroorotate dehydrogenase inhibitors	20191010

PMID	Publication Date	Title	Journal
22347087	20120201	2-Ethyl 4-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxyl-ate	Acta crystallographica. Section E, Structure reports online
22091116	20110801	Dimethyl 3,5-diethyl-1H-pyrrole-2,4-dicarboxyl-ate	Acta crystallographica. Section E, Structure reports online
17469647	20070101	Studies on the synthesis and biological activitiy of 6-ethyl-4-aryl-5-methoxycarbonyl-3,4-dihydropyrimidin-2(1H)-ones	Arzneimittel-Forschung
16971126	20061215	Synthesis of 4-aryl-3,4-dihydropyrimidin-2(1H)-thione derivatives as potential calcium channel blockers	Bioorganic & medicinal chemistry

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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:	118
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	130.062994177
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	130.062994177
Rotatable Bond Count:	4
Topological Polar Surface Area:	43.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4