ethyl nonadecanoate

• ChemBase ID: 131449
• Molecular Formular: C21H42O2
• Molecular Mass: 326.55698
• Monoisotopic Mass: 326.31848058
• SMILES: CCCCCCCCCCCCCCCCCCC(=O)OCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCC(=O)OCC
• InChI: InChI=1S/C21H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-4-2/h3-20H2,1-2H3
• InChIKey: ICVYQLQYVCXJNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl nonadecanoate
• IUPAC Traditional name: ethyl nonadecanoate
• Synonyms: Nonadecanoic acid ethyl ester; Ethyl nonadecanoate

Database IDs

• CAS Number: 18281-04-4
• MDL Number: MFCD00026690
• PubChem SID: 162225727
• PubChem CID: 29008

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.092991
• LogD (pH = 7.4): 8.092991
• Log P: 8.092991
• Molar Refractivity: 100.4043 cm^3
• Polarizability: 40.19939 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 19
• 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