methyl (6E)-octadec-6-enoate

• ChemBase ID: 133020
• Molecular Formular: C19H36O2
• Molecular Mass: 296.48794
• Monoisotopic Mass: 296.27153039
• SMILES: CCCCCCCCCCC/C=C/CCCCC(=O)OC
• Canonical SMILES: CCCCCCCCCCC/C=C/CCCCC(=O)OC
• InChI: InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h13-14H,3-12,15-18H2,1-2H3/b14-13+
• InChIKey: QRTVDKVXAFJVRU-BUHFOSPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (6E)-octadec-6-enoate
• IUPAC Traditional name: methyl (6E)-octadec-6-enoate
• Synonyms: Methyl cis-6-octadecenoate; Methyl petroselinate; 岩芹酸甲酯; Petroselinsäuremethylester

Database IDs

• CAS Number: 2777-58-4
• EC Number: 220-470-2
• MDL Number: MFCD00056193
• Beilstein Number: 1727035
• PubChem SID: 162227297; 24899007
• PubChem CID: 5366845

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.9296927
• LogD (pH = 7.4): 6.9296927
• Log P: 6.9296927
• Molar Refractivity: 92.1713 cm^3
• Polarizability: 36.271923 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%

DETAILS

Sigma Aldrich - P9125

包装
Sealed ampule.