propyl octadecanoate

• ChemBase ID: 104633
• Molecular Formular: C21H42O2
• Molecular Mass: 326.55698
• Monoisotopic Mass: 326.31848058
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCCC
• InChI: InChI=1S/C21H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h3-20H2,1-2H3
• InChIKey: BTAXGNQLYFDKEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl octadecanoate
• IUPAC Traditional name: octadecanoic acid propyl ester
• Synonyms: Propyl stearate; STEARIC ACID PROPYL ESTER

Database IDs

• CAS Number: 3634-92-2
• EC Number: 222-855-0
• PubChem SID: 162092026
• PubChem CID: 77190

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.170944
• LogD (pH = 7.4): 8.170944
• Log P: 8.170944
• Molar Refractivity: 100.3273 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

• Storage Condition: 0°C

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02156661

Purity: 99%