3-hydroxy-2,2-bis[(prop-2-enoyloxy)methyl]propyl octadecanoate

• ChemBase ID: 151322
• Molecular Formular: C29H50O7
• Molecular Mass: 510.7031
• Monoisotopic Mass: 510.35565394
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CO
• InChI: InChI=1S/C29H50O7/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(33)36-25-29(22-30,23-34-26(31)5-2)24-35-27(32)6-3/h5-6,30H,2-4,7-25H2,1H3
• InChIKey: UXRNWUYCCQFHIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2,2-bis[(prop-2-enoyloxy)methyl]propyl octadecanoate
• IUPAC Traditional name: 3-hydroxy-2,2-bis[(prop-2-enoyloxy)methyl]propyl octadecanoate
• Synonyms: Pentaerythritol diacrylate monostearate; 季戊四醇二丙烯酸单硬脂酸酯

Database IDs

• CAS Number: 92092-01-8
• MDL Number: MFCD00192378
• PubChem SID: 24865458; 162245478
• PubChem CID: 4145213

CALCULATED PROPERTIES

• Acid pKa: 14.894893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.9331083
• LogD (pH = 7.4): 7.9331083
• Log P: 7.9331083
• Molar Refractivity: 142.1195 cm^3
• Polarizability: 56.577667 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 29-31 °C(lit.)
• Flash Point: 113 °C; 235 °F
• Density: 1.018 g/mL at 25 °C(lit.)

Safety Information

• UN Number: 3077
• German water hazard class: 1
• Hazard Class: 9
• Packing Group: 3
• Safety Statements: 22-24/25
• RID/ADR: UN 3077 9/PG 3

Product Information

• Contains: 500 ppm monomethyl ether hydroquinone as inhibitor
• Linear Formula: CH3(CH2)16CO2CH2C(CH2O2CCH=CH2)2CH2OH

DETAILS

Sigma Aldrich - 407526

Packaging
100 g in poly bottle