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

• ChemBase ID: 132257
• Molecular Formular: C45H80O6
• Molecular Mass: 717.1131
• Monoisotopic Mass: 716.59549028
• SMILES: CCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCC/C=C\CCCC
• Canonical SMILES: CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCC/C=C\CCCC
• InChI: InChI=1S/C45H80O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h13-18,42H,4-12,19-41H2,1-3H3/b16-13-,17-14-,18-15-
• InChIKey: JNMDCUOOYCRSIP-WLFVLELZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[(9Z)-tetradec-9-enoyloxy]propan-2-yl (9Z)-tetradec-9-enoate
• IUPAC Traditional name: 1,3-bis[(9Z)-tetradec-9-enoyloxy]propan-2-yl (9Z)-tetradec-9-enoate
• Synonyms: 1,2,3-Tri(cis-9-tetradecenoyl)glycerol; Trimyristolein; Glyceryl trimyristoleate

Database IDs

• CAS Number: 99483-10-0
• MDL Number: MFCD00056300
• PubChem SID: 162226534
• PubChem CID: 14122758

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 15.170971
• LogD (pH = 7.4): 15.170971
• Log P: 15.170971
• Molar Refractivity: 217.0341 cm^3
• Polarizability: 85.202225 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 41
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - T4882

包装
Sealed ampule.