hentriacontanoic acid

• ChemBase ID: 127657
• Molecular Formular: C31H62O2
• Molecular Mass: 466.82278
• Monoisotopic Mass: 466.47498122
• SMILES: OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C31H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33/h2-30H2,1H3,(H,32,33)
• InChIKey: ONLMUMPTRGEPCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hentriacontanoic acid
• IUPAC Traditional name: hentriacontylic acid
• Synonyms: Hentriacontanoic acid; Henatriacontylic acid; Henatriacontanoic acid; Hentriacontylic acid

Database IDs

• CAS Number: 38232-01-8
• MDL Number: MFCD00057832
• PubChem SID: 162221975; 24895716
• PubChem CID: 37982
• Chemspider ID: 34819
• Wikipedia Title: Hentriacontylic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 12.269307
• LogD (pH = 7.4): 10.510172
• Log P: 12.925113
• Molar Refractivity: 146.0986 cm^3
• Polarizability: 58.396587 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 29
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 109.3–109.6 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99%