(E)-Cinnamaldehyde Dimethyl Acetal - CAS 63511-93-3

Catalog:	BB069504
Product Name:	(E)-Cinnamaldehyde Dimethyl Acetal
CAS:	63511-93-3
Synonyms:	[(1E)-3,3-Dimethoxy-1-propen-1-yl]-benzene; (E)-(3,3-Dimethoxy-1-propenyl)-benzene; trans-Cinnamaldehyde Dimethyl Acetal; (1E)-(3,3-Dimethoxy-1-propenyl)-benzene

Technical Data

IUPAC Name:	[(E)-3,3-dimethoxyprop-1-enyl]benzene
Description:	(E)-Cinnamaldehyde Dimethyl Acetal is synthesized from trans-cinnamaldehyde (C442020) and is used for the preparation of benzyl(aryl)triazoles and their selective human aromatase (cytochrome P 450 19A1) inhibitory activity.
Molecular Weight:	178.23
Molecular Formula:	C11H14O2
Canonical SMILES:	COC(C=CC1=CC=CC=C1)OC
InChI:	InChI=1S/C11H14O2/c1-12-11(13-2)9-8-10-6-4-3-5-7-10/h3-9,11H,1-2H3/b9-8+
InChI Key:	MBAOABFNWSOOLU-CMDGGOBGSA-N
Appearance:	liquid
References:	McNulty, J., et al.; Bioorg. Med. Chem. Lett., 24, 4586 (2014).

Complexity:	144
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	178.099379685
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	178.099379685
Rotatable Bond Count:	4
Topological Polar Surface Area:	18.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2