2,3-Hexanedione - CAS 3848-24-6

Technical Data

IUPAC Name:	hexane-2,3-dione
Description:	2,3-Hexanedione (CAS# 3848-24-6 ) is a useful research chemical.
Molecular Weight:	114.14
Molecular Formula:	C6H10O2
Canonical SMILES:	CCCC(=O)C(=O)C
InChI:	InChI=1S/C6H10O2/c1-3-4-6(8)5(2)7/h3-4H2,1-2H3
InChI Key:	MWVFCEVNXHTDNF-UHFFFAOYSA-N
Boiling Point:	128 °C
Melting Point:	-30 °C
Flash Point:	28°C
Purity:	95 %
Density:	0.934 g/cm³
Solubility:	water, 2.113e+005 mg/L @ 25 °C (est)
Appearance:	Yellow liquid. sharp penetrating odor in high concentrations. sweet, aromatic odor when diluted.
Storage:	Flammables area
MDL:	MFCD00009398
LogP:	0.94460
Refractive Index:	1.412
Stability:	Stable. Flammable. Incompatible with strong bases, strong oxidizing agents.
Vapor Pressure:	0.5 mmHg at 84 °F ; 19.0 mmHg at 124 °F

GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P260, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P314, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
30849340	20190525	Potent inhibition of human carbonyl reductase 1 (CBR1) by the prenylated chalconoid xanthohumol and its related prenylflavonoids isoxanthohumol and 8-prenylnaringenin	Chemico-biological interactions
30926317	20190525	Rabbit dehydrogenase/reductase SDR family member 11 (DHRS11): Its identity with acetohexamide reductase with broad substrate specificity and inhibitor sensitivity, different from human DHRS11	Chemico-biological interactions
25541467	20150605	Curcumin is a tight-binding inhibitor of the most efficient human daunorubicin reductase--Carbonyl reductase 1	Chemico-biological interactions
23295224	20130225	Biocatalytic production of alpha-hydroxy ketones and vicinal diols by yeast and human aldo-keto reductases	Chemico-biological interactions
23295225	20130225	S-nitrosoglutathione covalently modifies cysteine residues of human carbonyl reductase 1 and affects its activity	Chemico-biological interactions

Complexity:	105
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:	0.4