hexadecyl dodecanoate

• ChemBase ID: 155139
• Molecular Formular: C28H56O2
• Molecular Mass: 424.74304
• Monoisotopic Mass: 424.42803103
• SMILES: CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C28H56O2/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-30-28(29)26-24-22-20-18-12-10-8-6-4-2/h3-27H2,1-2H3
• InChIKey: VWOKINHIVGKNRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecyl dodecanoate
• IUPAC Traditional name: hexadecyl dodecanoate
• Synonyms: Dodecanoic acid hexadecanyl ester; Lauric acid palmityl ester; Palmityl laurate; Palmityl dodecanoate

Database IDs

• CAS Number: 20834-06-4
• EC Number: 244-071-8
• MDL Number: MFCD00056216
• PubChem SID: 162249277; 24896500
• PubChem CID: 88709

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 11.282926
• LogD (pH = 7.4): 11.282926
• Log P: 11.282926
• Molar Refractivity: 132.5343 cm^3
• Polarizability: 53.121334 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 26

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: ~99%
• Empirical Formula (Hill Notation): C28H56O2