ethyl triacontanoate

• ChemBase ID: 138176
• Molecular Formular: C32H64O2
• Molecular Mass: 480.84936
• Monoisotopic Mass: 480.49063129
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC
• InChI: InChI=1S/C32H64O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34-4-2/h3-31H2,1-2H3
• InChIKey: IPUBNDNLVZUJAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl triacontanoate
• IUPAC Traditional name: ethyl triacontanoate
• Synonyms: Melissic acid ethyl ester; Ethyl triacontanoate; 蜂花酸乙酯; 三十烷酸乙酯

Database IDs

• CAS Number: 7505-12-6
• MDL Number: MFCD00010453
• PubChem SID: 162232434
• PubChem CID: 139039

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 12.983246
• LogD (pH = 7.4): 12.983246
• Log P: 12.983246
• Molar Refractivity: 151.0153 cm^3
• Polarizability: 60.506657 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 67-69 °C(lit.)

Safety Information

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

Product Information

• Purity: ~95%; 98%
• Linear Formula: CH3(CH2)28CO2C2H5