hexadecyl hexadecanoate

• ChemBase ID: 104473
• Molecular Formular: C32H64O2
• Molecular Mass: 480.84936
• Monoisotopic Mass: 480.49063129
• SMILES: CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3
• InChIKey: PXDJXZJSCPSGGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecyl hexadecanoate
• IUPAC Traditional name: cetyl palmitate
• Synonyms: Palmityl palmitate; PALMITIC ACID PALMITYL ESTER; Cetyl palmitate; Hexadecyl hexadecanoate; Palmitic acid palmityl ester; Palmityl palmitate

Database IDs

• CAS Number: 540-10-3
• EC Number: 208-736-6
• MDL Number: MFCD00053739
• PubChem SID: 24864220; 162091755; 24898081
• PubChem CID: 10889

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 13.0612
• LogD (pH = 7.4): 13.0612
• Log P: 13.0612
• Molar Refractivity: 150.9383 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: 55-56 °C(lit.)

Safety Information

• Storage Condition: 0°C
• RTECS: RT4750000
• German water hazard class: nwg
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ~99%; ≥99%; 98%
• Grade: certified reference material
• Packaging: pkg of 1 g
• Pharmacopeia Traceability: traceable to PhEur Y0000074; traceable to USP 1103105
• Linear Formula: CH3(CH2)14CO2(CH2)15CH3

DETAILS

MP Biomedicals - 02156041

Purity: ~99%

Sigma Aldrich - P0169

Packaging
1, 5 g in poly bottle
100 mg in poly bottle

Sigma Aldrich - 388335

Packaging
10 g in glass bottle

Sigma Aldrich - PHR1166

General description
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34.
Other Notes
Values of analytes vary lot to lot.