ethyl docosanoate

• ChemBase ID: 153149
• Molecular Formular: C24H48O2
• Molecular Mass: 368.63672
• Monoisotopic Mass: 368.36543078
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OCC
• InChI: InChI=1S/C24H48O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h3-23H2,1-2H3
• InChIKey: JIZCYLOUIAIZHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl docosanoate
• IUPAC Traditional name: ethyl docosanoate
• Synonyms: Behenic acid ethyl ester; Ethyl behenate

Database IDs

• CAS Number: 5908-87-2
• EC Number: 227-616-4
• MDL Number: MFCD00056275
• PubChem SID: 162247289
• PubChem CID: 22199

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.426697
• LogD (pH = 7.4): 9.426697
• Log P: 9.426697
• Molar Refractivity: 114.2073 cm^3
• Polarizability: 45.73688 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 22
• 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: 2-8°C

Product Information

• Purity: ~99%
• Empirical Formula (Hill Notation): C24H48O2