methyl (13Z)-icos-13-enoate

• ChemBase ID: 131075
• Molecular Formular: C21H40O2
• Molecular Mass: 324.5411
• Monoisotopic Mass: 324.30283052
• SMILES: CCCCCC/C=C\CCCCCCCCCCCC(=O)OC
• Canonical SMILES: CCCCCC/C=C\CCCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h8-9H,3-7,10-20H2,1-2H3/b9-8-
• InChIKey: XQXARCJTXXEQEX-HJWRWDBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (13Z)-icos-13-enoate
• IUPAC Traditional name: methyl (13Z)-icos-13-enoate
• Synonyms: cis-13-Eicosenoic acid methyl ester

Database IDs

• CAS Number: 69120-02-1
• MDL Number: MFCD00058395
• PubChem SID: 162225353; 24894517
• PubChem CID: 14122961

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.81883
• LogD (pH = 7.4): 7.81883
• Log P: 7.81883
• Molar Refractivity: 101.3733 cm^3
• Polarizability: 39.96352 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 18
• 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

Product Information

• Purity: ~99% (capillary GC)

DETAILS

Sigma Aldrich - E3512

包装
Sealed ampule.