4-(2,5-dimethoxyphenyl)butanoic acid

• ChemBase ID: 151705
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: COc1ccc(c(c1)CCCC(=O)O)OC
• Canonical SMILES: COc1ccc(cc1CCCC(=O)O)OC
• InChI: InChI=1S/C12H16O4/c1-15-10-6-7-11(16-2)9(8-10)4-3-5-12(13)14/h6-8H,3-5H2,1-2H3,(H,13,14)
• InChIKey: KDKKXQVDSWSPEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethoxyphenyl)butanoic acid
• IUPAC Traditional name: 4-(2,5-dimethoxyphenyl)butanoic acid
• Synonyms: 4-(2,5-Dimethoxyphenyl)butanoic acid; 4-(2,5-Dimethoxyphenyl)butyric acid; 4-(2,5-二甲氧基苯基)丁酸

Database IDs

• CAS Number: 1083-11-0
• MDL Number: MFCD03701611
• PubChem SID: 24880514; 162245855
• PubChem CID: 266053

CALCULATED PROPERTIES

• Acid pKa: 4.125736
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7955843
• LogD (pH = 7.4): -0.8977957
• Log P: 2.184789
• Molar Refractivity: 59.494 cm^3
• Polarizability: 23.259378 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-71 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: (CH3O)2C6H3(CH2)3CO2H

DETAILS

Sigma Aldrich - 569631

Packaging
1 g in glass bottle