(6E)-8-Methyl-6-nonenoic Acid Methyl Ester - CAS 112375-54-9

Catalog:	BB076083
Product Name:	(6E)-8-Methyl-6-nonenoic Acid Methyl Ester
CAS:	112375-54-9
Synonyms:	(E)-8-Methyl-6-nonenoic Acid Methyl Ester; Methyl (E)-8-Methylnon-6-enoate

Technical Data

IUPAC Name:	methyl (E)-8-methylnon-6-enoate
Description:	(6E)-8-Methyl-6-nonenoic Acid Methyl Ester is the methyl ester derivative of 6E)-8-Methyl-6-nonenoic Acid (M325790); a compound used in the synthesis of Capsaicin analogs which are useful for their anti-tumor activity.
Molecular Weight:	184.28
Molecular Formula:	C11H20O2
Canonical SMILES:	CC(C)C=CCCCCC(=O)OC
InChI:	InChI=1S/C11H20O2/c1-10(2)8-6-4-5-7-9-11(12)13-3/h6,8,10H,4-5,7,9H2,1-3H3/b8-6+
InChI Key:	VGNUXABWYPYWTB-SOFGYWHQSA-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:	160
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	184.146329876
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	184.146329876
Rotatable Bond Count:	7
Topological Polar Surface Area:	26.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.5