methyl hentriacontanoate

• ChemBase ID: 153333
• Molecular Formular: C32H64O2
• Molecular Mass: 480.84936
• Monoisotopic Mass: 480.49063129
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C32H64O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34-2/h3-31H2,1-2H3
• InChIKey: SQHVQEYSKBNZDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl hentriacontanoate
• IUPAC Traditional name: methyl hentriacontanoate
• Synonyms: Hentriacontanoic acid methyl ester; Methyl hentriacontanoate; 三十一酸甲酯; 三十一烷酸甲酯

Database IDs

• CAS Number: 77630-51-4
• MDL Number: MFCD00057801
• Beilstein Number: 5078115
• PubChem SID: 24873813; 162247472
• PubChem CID: 53705

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 13.071007
• LogD (pH = 7.4): 13.071007
• Log P: 13.071007
• Molar Refractivity: 150.8677 cm^3
• Polarizability: 60.506657 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

PROPERTIES

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: ~98%; ≥99.0% (GC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)29COOCH3