methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

• ChemBase ID: 111749
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: COC(=O)/C=C/c1ccc(O)c(OC)c1
• Canonical SMILES: COC(=O)/C=C/c1ccc(c(c1)OC)O
• InChI: InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3
• InChIKey: AUJXJFHANFIVKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate; methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• IUPAC Traditional name: methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate; methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• Synonyms: FERULIC ACID METHYLESTER; Ferulic acid methyl ester; 4-Hydroxy-3-methoxycinnamic acid methyl ester; Methyl 4-hydroxy-3-methoxycinnamate; Methyl ferulate; methyl 3-(4-hydroxy-3-methoxyphenyl)acrylate; 4-羟基-3-甲氧基肉桂酸甲酯

Database IDs

• CAS Number: 22329-76-6; 2309-07-1
• MDL Number: MFCD00017208
• PubChem SID: 162106637
• PubChem CID: 5357283

CALCULATED PROPERTIES

• Acid pKa: 9.867849
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0540586
• LogD (pH = 7.4): 2.0526104
• Log P: 2.0540771
• Molar Refractivity: 56.2731 cm^3
• Polarizability: 21.428318 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil
• Melting Point: 51°C; 62-65°C
• Hydrophobicity(logP): 1.647

Safety Information

• RTECS: GD9470000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%; 99%

DETAILS

MP Biomedicals - 05220752

MP Biomedicals Rare Chemical collection