3-(2,3,4-trimethoxyphenyl)propanoic acid

• ChemBase ID: 261580
• Molecular Formular: C12H16O5
• Molecular Mass: 240.25244
• Monoisotopic Mass: 240.09977361
• SMILES: c1(c(c(ccc1OC)CCC(=O)O)OC)OC
• Canonical SMILES: COc1c(CCC(=O)O)ccc(c1OC)OC
• InChI: InChI=1S/C12H16O5/c1-15-9-6-4-8(5-7-10(13)14)11(16-2)12(9)17-3/h4,6H,5,7H2,1-3H3,(H,13,14)
• InChIKey: QOPNYPCVRBRZOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3,4-trimethoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-(2,3,4-trimethoxyphenyl)propanoic acid
• Synonyms: 3-(2,3,4-trimethoxyphenyl)propanoic acid; 3-(2,3,4-Trimethoxyphenyl)propionic acid

Database IDs

• CAS Number: 33130-04-0
• EC Number: 251-389-0
• MDL Number: MFCD00002773
• PubChem SID: 164317490
• PubChem CID: 118401

CALCULATED PROPERTIES

• Acid pKa: 3.8702302
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.051852454
• LogD (pH = 7.4): -1.646168
• Log P: 1.582549
• Molar Refractivity: 61.3562 cm^3
• Polarizability: 23.975702 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-73°C; 73 - 75°C
• Hydrophobicity(logP): 1.203

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%; 97%