hexadecyl acetate

• ChemBase ID: 131440
• Molecular Formular: C18H36O2
• Molecular Mass: 284.47724
• Monoisotopic Mass: 284.27153039
• SMILES: CCCCCCCCCCCCCCCCOC(=O)C
• Canonical SMILES: CCCCCCCCCCCCCCCCOC(=O)C
• InChI: InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h3-17H2,1-2H3
• InChIKey: LSTDYDRCKUBPDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecyl acetate
• IUPAC Traditional name: 1-hexadecanol, acetate
• Synonyms: Palmityl acetate

Database IDs

• CAS Number: 629-70-9
• EC Number: 211-103-7
• MDL Number: MFCD00056152
• PubChem SID: 24898089; 162225718
• PubChem CID: 12393

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.581271
• LogD (pH = 7.4): 6.581271
• Log P: 6.581271
• Molar Refractivity: 86.4984 cm^3
• Polarizability: 34.66299 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... CNR1(1268), CNR2(1269)rat ... Faah(29347)

Product Information

• Purity: ≥99%