3,4-Hexanedione - CAS 4437-51-8

Catalog:	BB025579
Product Name:	3,4-Hexanedione
CAS:	4437-51-8
Synonyms:	hexane-3,4-dione

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Computed Properties

IUPAC Name:	hexane-3,4-dione
Description:	3,4-Hexanedione (CAS# 4437-51-8) is a useful research chemical compound.
Molecular Weight:	114.14
Molecular Formula:	C6H10O2
Canonical SMILES:	CCC(=O)C(=O)CC
InChI:	InChI=1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-4H2,1-2H3
InChI Key:	KVFQMAZOBTXCAZ-UHFFFAOYSA-N
Boiling Point:	130 °C
Melting Point:	-10 °C
Density:	0.941 g/cm³
Solubility:	slightly
Appearance:	Yellow liquid
MDL:	MFCD00010237
LogP:	0.94460

Publication Number	Title	Priority Date
CN-113287477-A	Potato planting method	20210705
CN-112795017-A	Preparation method of silicone rubber with polar functional groups	20210204
CN-112852161-A	Preparation method of silicone rubber	20210204
CN-112110891-A	Tellurolactone and method for preparing ditellurium compound by using same	20200927
CN-112852890-A	Biological synthesis method of polyhydroxy diketone and hydroxy furanone compound	20200827

PMID	Publication Date	Title	Journal
22027902	20111221	Thiazolium-catalyzed intermolecular Stetter reaction of linear and cyclic alkyl α-diketones	Organic & biomolecular chemistry
21733699	20110801	Requirements for mammalian carboxylesterase inhibition by substituted ethane-1,2-diones	Bioorganic & medicinal chemistry
21762161	20110801	The cysteine reaction with diacetyl under wine-like conditions: proposed mechanisms for mixed origins of 2-methylthiazole, 2-methyl-3-thiazoline, 2-methylthiazolidine, and 2,4,5-trimethyloxazole	Journal of food science
19778056	20091028	Isotope labeling studies on the origin of 3,4-hexanedione and 1,2-butanedione in an alanine/glucose model system	Journal of agricultural and food chemistry
17973901	20080101	A comparison of the apoptotic and cytotoxic effects of hexanedione derivatives on human non-neuronal lines and the neuroblastoma line SH-SY5Y	Basic & clinical pharmacology & toxicology

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GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P311, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	91.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	114.068079557
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	114.068079557
Rotatable Bond Count:	3
Topological Polar Surface Area:	34.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5