(6Z)-8-Methyl-6-nonenoic Acid Ethyl Ester - CAS 1025371-44-1

Catalog:	BB076077
Product Name:	(6Z)-8-Methyl-6-nonenoic Acid Ethyl Ester
CAS:	1025371-44-1
Synonyms:	(Z)-8-Methyl-6-Nonenoic Acid Ethyl Ester; (Z)-8-Methyl-6-nonenoic Acid Ethyl Ester; 8-Methyl-cis-6-nonenoic Acid Ethyl Ester; cis-8-Methyl-6-nonenoic Acid Ethyl Ester

Technical Data

IUPAC Name:	ethyl (Z)-8-methylnon-6-enoate
Description:	(6Z)-8-Methyl-6-nonenoic Acid Ethyl Ester is an ethyl analog of (6Z)-8-Methyl-6-nonenoic Acid, which is used in the synthesis of Capsaicin analogues, useful for their anti-tumor activity.
Molecular Weight:	198.3
Molecular Formula:	C12H22O2
Canonical SMILES:	CCOC(=O)CCCCC=CC(C)C
InChI:	InChI=1S/C12H22O2/c1-4-14-12(13)10-8-6-5-7-9-11(2)3/h7,9,11H,4-6,8,10H2,1-3H3/b9-7-
InChI Key:	IXHFFNCBURGATB-CLFYSBASSA-N
References:	Fusco, B., et al. Drugs, 53, 909 (1997), Buisman, G., et al. Biotechnol. Lett., 20, 131 (1998), Kobata, K., et al. Bios. Biotechnol. Biochem., 66, 319 (2002), Aluru, M., et al. J. Exp. Bot., 54, 1655 (2003),; Wang, W. et al. Gaodeng Xuexiao Huaxue Xuebao 31, 2400(2010).

Complexity:	171
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	198.16197994
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	198.16197994
Rotatable Bond Count:	8
Topological Polar Surface Area:	26.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4