dodecyl (9Z)-hexadec-9-enoate

• ChemBase ID: 133439
• Molecular Formular: C28H54O2
• Molecular Mass: 422.72716
• Monoisotopic Mass: 422.41238097
• SMILES: CCCCCCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCC
• Canonical SMILES: CCCCCCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C28H54O2/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28(29)30-27-25-23-21-19-14-12-10-8-6-4-2/h13,15H,3-12,14,16-27H2,1-2H3/b15-13-
• InChIKey: CDXFYPWJGOODOG-SQFISAMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecyl (9Z)-hexadec-9-enoate
• IUPAC Traditional name: dodecyl (9Z)-hexadec-9-enoate
• Synonyms: Palmitoleic acid lauryl ester; Lauryl palmitoleate

Database IDs

• CAS Number: 108321-49-9
• MDL Number: MFCD00056191
• PubChem SID: 162227716; 24898228
• PubChem CID: 16219829

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.921003
• LogD (pH = 7.4): 10.921003
• Log P: 10.921003
• Molar Refractivity: 133.6509 cm^3
• Polarizability: 52.88674 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - P1642

包装
Sealed ampule.