ethenyl octadecanoate

• ChemBase ID: 151379
• Molecular Formular: C20H38O2
• Molecular Mass: 310.51452
• Monoisotopic Mass: 310.28718046
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC=C
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC=C
• InChI: InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h4H,2-3,5-19H2,1H3
• InChIKey: AFSIMBWBBOJPJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethenyl octadecanoate
• IUPAC Traditional name: ethenyl octadecanoate
• Synonyms: Vinyl stearate; 硬脂酸乙烯酯

Database IDs

• CAS Number: 111-63-7
• EC Number: 203-890-0
• MDL Number: MFCD00026667
• PubChem SID: 162245533; 24867288
• PubChem CID: 66077

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.7962885
• LogD (pH = 7.4): 7.7962885
• Log P: 7.7962885
• Molar Refractivity: 94.7469 cm^3
• Polarizability: 38.117664 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 35-37 °C(lit.)
• Boiling Point: 385 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.904 g/mL at 25 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Contains: 20 ppm MEHQ as inhibitor
• Linear Formula: CH3(CH2)16CO2CH=CH2

DETAILS

Sigma Aldrich - 436208

Packaging
50, 250 g in glass bottle