Methyl 4-Hydroxycinnamate

CAS	19367-38-5
Structure
Description	Methyl 4-hydroxycinnamate is a predicted metabolite generated by BioTransformer1 that is produced by the metabolism of methyl 3-phenylprop-2-enoate.
Synonyms	(2E)-3-(4-Hydroxyphenyl)-2-propenoic acid methyl ester
IUPAC Name	Methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Molecular Weight	178.18
Molecular Formula	C10H10O3
Canonical SMILES	COC(=O)C=CC1=CC=C(C=C1)O
InChI	InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+
InChI Key	NITWSHWHQAQBAW-QPJJXVBHSA-N
Boiling Point	306.6±17.0 °C
Melting Point	138-140 °C
Purity	95%+
Solubility	Slightly soluble in chloroform and methanol
Complexity	190
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Exact Mass	178.062994177
Heavy Atom Count	13
Isomeric SMILES	COC(=O)/C=C/C1=CC=C(C=C1)O
Monoisotopic Mass	178.062994177
Physical State	Powder
Storage Conditions	Powder: -20°C for 3 years In solvent: -80°C for 2 years
Topological Polar Surface Area	46.5 Ų