7-Oxooctadecanoic Acid - CAS 16694-32-9

Catalog:	BB076471
Product Name:	7-Oxooctadecanoic Acid
CAS:	16694-32-9
Synonyms:	7-oxooctadecanoic acid; 7-oxo-octadecanoic acid; Octadecanoic acid, 7-oxo-; 7-keto-stearic acid; Octadecanoic acid,7-oxo-; 7-Ketostearic acid; 7-keto stearic acid; 7-oxooctadecanoicacid

Technical Data

IUPAC Name:	7-oxooctadecanoic acid
Description:	7-Oxooctadecanoic Acid is an intermediate in the synthesis of 7-Oxooctadecanoic Acid Methyl Ester (O870160), a long-chain aliphatic acid ester found in extracts from hardwood. 7-Oxooctadecanoic Acid Methyl Ester is used in the preparation of monofluorinated fatty acids as mechanistic probes.
Molecular Weight:	298.47
Molecular Formula:	C18H34O3
Canonical SMILES:	CCCCCCCCCCCC(=O)CCCCCC(=O)O
InChI:	InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-11-14-17(19)15-12-10-13-16-18(20)21/h2-16H2,1H3,(H,20,21)
InChI Key:	QVRRSLQNYJZXJI-UHFFFAOYSA-N
References:	Abe, Z., et al. Tok. Daig. Nogak. Ensh. Hok., 67, 16 (1975); Buist, P. H., et al. J. Chem. Soc. Perk. Trans. Org. Bio-Org. Chem., 17, 2617 (1997).

Complexity:	261
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	298.25079494
Formal Charge:	0
Heavy Atom Count:	21
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	298.25079494
Rotatable Bond Count:	16
Topological Polar Surface Area:	54.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5