3,4-Dimethyl-2(5H)-furanone - CAS 1575-46-8

Catalog:	BB066900
Product Name:	3,4-Dimethyl-2(5H)-furanone
CAS:	1575-46-8
Synonyms:	NSC 362902; 2,3-Dimethyl-2-butenoic Acid γ-Lactone; 2,3-Dimethyl-4-hydroxy-2-butenoic Acid Lactone; 2,3-Dimethyl-4-hydroxy-2-butenoic Acid γ-Lactone; 3,4-Dimethyl-2(5H)-furanone

Technical Data

IUPAC Name:	3,4-dimethyl-2H-furan-5-one
Description:	3,4-Dimethyl-2(5H)-furanone is an intermediate in the synthesis of 3,4-Dimethyl-5-pentyl-2-furannonanoic Acid (D477715), an F3 furan fatty acid that exhibits radical-scavenging ability and anti-inflammatory properties.
Molecular Weight:	112.13
Molecular Formula:	C6H8O2
Canonical SMILES:	CC1=C(C(=O)OC1)C
InChI:	InChI=1S/C6H8O2/c1-4-3-8-6(7)5(4)2/h3H2,1-2H3
InChI Key:	QHQDWCHELGHSTO-UHFFFAOYSA-N
Solubility:	Chloroform (Slightly), Methanol (Slightly)
Appearance:	Off-White Waxy Sllid
Storage:	-20°C, Hygroscopic
References:	Bongards, C., et al. J. Org. Chem., 34, 5749 (2007); Cotterill, J.V., et al. Food. Chem. Toxicol., 46, 1905 (2008).

Complexity:	156
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:	26.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5