9-(3,4-Dimethyl-5-pentylfuran-2-yl)-9-oxononanoic Acid Methyl Ester - CAS 99290-31-0

Catalog:	BB063059
Product Name:	9-(3,4-Dimethyl-5-pentylfuran-2-yl)-9-oxononanoic Acid Methyl Ester
CAS:	99290-31-0
Synonyms:	Methyl 9-(3,4-dimethyl-5-pentylfuran-2-yl)-9-oxononanoate; 9-(3,4-Dimethyl-5-pentylfuran-2-yl)-9-oxononanoic Acid Methyl Ester

Technical Data

IUPAC Name:	methyl 9-(3,4-dimethyl-5-pentylfuran-2-yl)-9-oxononanoate
Description:	9-(3,4-Dimethyl-5-pentylfuran-2-yl)-9-oxononanoic Acid Methyl Ester 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:	350.49
Molecular Formula:	C21H34O4
Canonical SMILES:	CCCCCC1=C(C(=C(O1)C(=O)CCCCCCCC(=O)OC)C)C
InChI:	InChI=1S/C21H34O4/c1-5-6-10-14-19-16(2)17(3)21(25-19)18(22)13-11-8-7-9-12-15-20(23)24-4/h5-15H2,1-4H3
InChI Key:	ATIMZTVRSPKVTL-UHFFFAOYSA-N
Solubility:	Chloroform (Slightly), Ethyl Acetate (Slightly)
Appearance:	Clear Colorless to Pale Yellow Oil
Storage:	-20°C Freezer
References:	Wu, X.D., et al. J. Am. Oil. Chem. Soc., 74, 1099 (1997); Ishii, K., et al. Lipids., 23, 694 (1988); Ishii, K., et al. J. Biochem., 103, 836 (1988).

Complexity:	393
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	350.24570956
Formal Charge:	0
Heavy Atom Count:	25
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	350.24570956
Rotatable Bond Count:	14
Topological Polar Surface Area:	56.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	6.1