icosyl (9Z)-octadec-9-enoate

• ChemBase ID: 132214
• Molecular Formular: C38H74O2
• Molecular Mass: 562.99296
• Monoisotopic Mass: 562.56888161
• SMILES: CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C38H74O2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-40-38(39)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h18,22H,3-17,19-21,23-37H2,1-2H3/b22-18-
• InChIKey: HKJBUPVMFYBSHI-PYCFMQQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: icosyl (9Z)-octadec-9-enoate
• IUPAC Traditional name: icosyl (9Z)-octadec-9-enoate
• Synonyms: Oleic acid arachidyl ester; Arachidyl oleate

Database IDs

• CAS Number: 22393-88-0
• EC Number: 244-951-1
• MDL Number: MFCD00056270
• PubChem SID: 24898035; 162226491
• PubChem CID: 6436542

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 15.366691
• LogD (pH = 7.4): 15.366691
• Log P: 15.366691
• Molar Refractivity: 179.6609 cm^3
• Polarizability: 71.352196 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 35
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid

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%

DETAILS

Sigma Aldrich - O6501

包装
Sealed ampule.