3-(2,4,6-trimethoxyphenyl)propanoic acid

• ChemBase ID: 297272
• Molecular Formular: C12H16O5
• Molecular Mass: 240.25244
• Monoisotopic Mass: 240.09977361
• SMILES: COc1c(c(cc(c1)OC)OC)CCC(=O)O
• Canonical SMILES: COc1cc(OC)cc(c1CCC(=O)O)OC
• InChI: InChI=1S/C12H16O5/c1-15-8-6-10(16-2)9(4-5-12(13)14)11(7-8)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)
• InChIKey: LKDSCRCVTKEXRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4,6-trimethoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-(2,4,6-trimethoxyphenyl)propanoic acid
• Synonyms: 3-(2,4,6-Trimethoxyphenyl)propionic acid

Database IDs

• CAS Number: 74737-05-6
• EC Number: 277-978-2
• MDL Number: MFCD00045944
• PubChem SID: 180682803
• PubChem CID: 3018538

CALCULATED PROPERTIES

• Acid pKa: 3.8401077
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.08091961
• LogD (pH = 7.4): -1.6609542
• Log P: 1.582549
• Molar Refractivity: 61.3562 cm^3
• Polarizability: 23.972967 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-144°C

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: 96%