4-(4-methoxyphenyl)butanoic acid

• ChemBase ID: 79470
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: O(c1ccc(cc1)CCCC(=O)O)C
• Canonical SMILES: COc1ccc(cc1)CCCC(=O)O
• InChI: InChI=1S/C11H14O3/c1-14-10-7-5-9(6-8-10)3-2-4-11(12)13/h5-8H,2-4H2,1H3,(H,12,13)
• InChIKey: LZHMNCJMXQKSBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)butanoic acid
• IUPAC Traditional name: P-methoxy-G-phenylbutyric acid
• Synonyms: 4-(4-Methoxyphenyl)butanoic acid 98%; 4-(4-methoxyphenyl)butanoic acid; 4-(4-Methoxyphenyl)butyric acid; 4-(4-甲氧基苯基)丁酸

Database IDs

• CAS Number: 4521-28-2
• EC Number: 224-849-3
• MDL Number: MFCD00004404
• Beilstein Number: 2416568
• PubChem SID: 24883856; 24849745; 162044233
• PubChem CID: 78280

CALCULATED PROPERTIES

• Acid pKa: 4.154357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.98048645
• LogD (pH = 7.4): -0.721527
• Log P: 2.3424602
• Molar Refractivity: 53.0308 cm^3
• Polarizability: 20.724949 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-59 °C(lit.); 56-59°C; 57 - 59°C; 58-61 °C
• Hydrophobicity(logP): 2.201

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (T); 95%; 95+%; 97%; 98%
• Grade: purum
• Linear Formula: CH3OC6H4(CH2)3CO2H
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 163384

Packaging
25 g in poly bottle
5 g in glass bottle