docosyl dodecanoate

• ChemBase ID: 131293
• Molecular Formular: C34H68O2
• Molecular Mass: 508.90252
• Monoisotopic Mass: 508.52193142
• SMILES: CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C34H68O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-33-36-34(35)32-30-28-26-24-12-10-8-6-4-2/h3-33H2,1-2H3
• InChIKey: RDLSPOZZADEUJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: docosyl dodecanoate
• IUPAC Traditional name: docosyl dodecanoate
• Synonyms: Docosyl dodecanoate; Lauric acid behenyl ester; Behenyl dodecanoate

Database IDs

• CAS Number: 42231-82-3
• MDL Number: MFCD00056278
• PubChem SID: 162225571; 24896260
• PubChem CID: 5167688

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 13.950337
• LogD (pH = 7.4): 13.950337
• Log P: 13.950337
• Molar Refractivity: 160.1403 cm^3
• Polarizability: 64.199554 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 32
• 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: -20°C

Product Information

• Purity: ~99%