3-(3,4,5-trimethoxyphenyl)propanoic acid

• ChemBase ID: 119937
• Molecular Formular: C12H16O5
• Molecular Mass: 240.25244
• Monoisotopic Mass: 240.09977361
• SMILES: c1(c(cc(cc1OC)CCC(=O)O)OC)OC
• Canonical SMILES: COc1cc(CCC(=O)O)cc(c1OC)OC
• InChI: InChI=1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)
• InChIKey: ZCYXGVJUZBKJAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4,5-trimethoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-(3,4,5-trimethoxyphenyl)propanoic acid
• Synonyms: 3-(3,4,5-trimethoxyphenyl)propanoic acid; 3,4,5-Trimethoxyhydrocinnamic acid; 3-(3,4,5-Trimethoxyphenyl)propionic acid; 3,4,5-三甲氧基氢化肉桂酸; 3-(3,4,5-三甲氧基苯基)丙酸

Database IDs

• CAS Number: 25173-72-2
• EC Number: 246-706-4
• MDL Number: MFCD00002775
• Beilstein Number: 1471912
• PubChem SID: 162108208; 24889316; 24851848
• PubChem CID: 64860

CALCULATED PROPERTIES

• Acid pKa: 3.8689425
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.053094663
• LogD (pH = 7.4): -1.6468108
• Log P: 1.582549
• Molar Refractivity: 61.3562 cm^3
• Polarizability: 23.975584 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: methanol: soluble0.1 g/mL, clear
• Melting Point: 100-104 °C(lit.); 102-104 °C; 102-106°C
• Boiling Point: 235°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%; ≥99.0% (T); 98+%
• Grade: purum
• Linear Formula: (CH3O)3C6H2CH2CH2CO2H
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - 197874

Packaging
25 g in glass bottle