(2H5)ethyl octadecanoate

• ChemBase ID: 168753
• Molecular Formular: C20H40O2
• Molecular Mass: 312.5304
• Monoisotopic Mass: 312.30283052
• SMILES: C(=O)(CCCCCCCCCCCCCCCCC)OCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC
• InChI: InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3
• InChIKey: MVLVMROFTAUDAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₅)ethyl octadecanoate
• IUPAC Traditional name: (^2H₅)ethyl octadecanoate
• Synonyms: Octadecanoic Acid Ethyl Ester-d5; Stearic Acid Ethyl Ester-d5; Ethyl n-Octadecanoate-d5; Ethyl Octadecanoate-d5; Ethyl Stearate-d5; KAK-ES-d5; NSC 8919-d5; Ethyl Stearate-d5

Database IDs

• PubChem SID: 162262885
• PubChem CID: 71316666

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.6484222
• LogD (pH = 7.4): 7.6484222
• Log P: 7.6484222
• Molar Refractivity: 95.8033 cm^3
• Polarizability: 38.353783 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 32-34°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - E925952

A labelled fatty acid ester component of volatile oil from Rhododendron anthopogonoides; shows antimicrobial activity.