2-hydroxy-3-[(9E)-octadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate 3-hydroxy-2-[(9E)-octadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate

• ChemBase ID: 134147
• Molecular Formular: C78H144O10
• Molecular Mass: 1241.97196
• Monoisotopic Mass: 1241.07595081
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C/CCCCCCCC.CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)O
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)CO.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)O
• InChI: InChI=1S/2C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h2*17-20,37,40H,3-16,21-36H2,1-2H3/b2*19-17-,20-18+
• InChIKey: WSCSXJUESYNIOA-SGKMRKLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-[(9E)-octadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate 3-hydroxy-2-[(9E)-octadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate
• IUPAC Traditional name: 2-hydroxy-3-[(9E)-octadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate 3-hydroxy-2-[(9E)-octadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate
• Synonyms: Diolein; Glycerol-1,2- and -1,3-dioleate; Dioleoylglycerol

Database IDs

• CAS Number: 25637-84-7
• EC Number: 247-144-2
• Beilstein Number: 1730341
• PubChem SID: 162228424; 24894236
• PubChem CID: 16219289

CALCULATED PROPERTIES

• Acid pKa: 14.577784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 13.057525
• LogD (pH = 7.4): 13.057525
• Log P: 13.057525
• Molar Refractivity: 188.3361 cm^3
• Polarizability: 74.24763 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 72
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%
• Compostion: mixture of 1,3- and 1,2-isomers

DETAILS

Sigma Aldrich - D8894

包装
Sealed ampule.