(13Z)-docos-13-enoyl (13Z)-docos-13-enoate

• ChemBase ID: 134237
• Molecular Formular: C44H82O3
• Molecular Mass: 659.12008
• Monoisotopic Mass: 658.62639648
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C44H82O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43(45)47-44(46)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-42H2,1-2H3/b19-17-,20-18-
• InChIKey: LVWSCSGKAPKSBZ-CLFAGFIQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (13Z)-docos-13-enoyl (13Z)-docos-13-enoate
• IUPAC Traditional name: (13Z)-docos-13-enoyl (13Z)-docos-13-enoate
• Synonyms: cis-13-Docosenoic anhydride; Erucic anhydride

Database IDs

• CAS Number: 103213-60-1
• MDL Number: MFCD00056322
• PubChem SID: 24894706; 162228514
• PubChem CID: 16219341

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 17.258318
• LogD (pH = 7.4): 17.258318
• Log P: 17.258318
• Molar Refractivity: 208.407 cm^3
• Polarizability: 82.222534 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 40
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~99% (capillary GC)

DETAILS

Sigma Aldrich - E9887

包装
Sealed ampule.