4-(3,4-dimethoxyphenyl)butanoic acid

• ChemBase ID: 145702
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: COc1ccc(cc1OC)CCCC(=O)O
• Canonical SMILES: COc1cc(CCCC(=O)O)ccc1OC
• InChI: InChI=1S/C12H16O4/c1-15-10-7-6-9(8-11(10)16-2)4-3-5-12(13)14/h6-8H,3-5H2,1-2H3,(H,13,14)
• InChIKey: IDQKCIAJGRMMNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethoxyphenyl)butanoic acid
• IUPAC Traditional name: 4-(3,4-dimethoxyphenyl)butanoic acid
• Synonyms: 4-(3,4-Dimethoxyphenyl)butyric acid; 3,4-Dimethoxybenzenebutanoic acid; 4-(3,4-二甲氧基苯基)丁酸

Database IDs

• CAS Number: 13575-74-1
• MDL Number: MFCD00134101
• PubChem SID: 24856556; 162239905
• PubChem CID: 323675

CALCULATED PROPERTIES

• Acid pKa: 3.93555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6133397
• LogD (pH = 7.4): -1.0100734
• Log P: 2.184789
• Molar Refractivity: 59.494 cm^3
• Polarizability: 23.261616 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-63°C; 62-63 °C(lit.)
• Boiling Point: 210 °C/6 mmHg(lit.); 210°C/6mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 99%
• Linear Formula: (CH3O)2C6H3(CH2)3CO2H

DETAILS

Sigma Aldrich - 273953

Packaging
5 g in glass bottle