1,3-bis[(9Z)-hexadec-9-enoyloxy]propan-2-yl (9Z)-hexadec-9-enoate

• ChemBase ID: 132306
• Molecular Formular: C51H92O6
• Molecular Mass: 801.27258
• Monoisotopic Mass: 800.68939066
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC
• Canonical SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C51H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19-24,48H,4-18,25-47H2,1-3H3/b22-19-,23-20-,24-21-
• InChIKey: SKGWNZXOCSYJQL-BUTYCLJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[(9Z)-hexadec-9-enoyloxy]propan-2-yl (9Z)-hexadec-9-enoate
• IUPAC Traditional name: 1,3-bis[(9Z)-hexadec-9-enoyloxy]propan-2-yl (9Z)-hexadec-9-enoate
• Synonyms: Tripalmitolein; Glyceryl tripalmitoleate

Database IDs

• CAS Number: 20246-55-3
• MDL Number: MFCD00056313
• PubChem SID: 162226583; 24900049
• PubChem CID: 9543989

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 17.838383
• LogD (pH = 7.4): 17.838383
• Log P: 17.838383
• Molar Refractivity: 244.6401 cm^3
• Polarizability: 96.27088 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 47
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%

DETAILS

Sigma Aldrich - T2630

包装
Sealed ampule.