methyl (12Z)-octadec-12-enoate

• ChemBase ID: 156451
• Molecular Formular: C19H36O2
• Molecular Mass: 296.48794
• Monoisotopic Mass: 296.27153039
• SMILES: CCCCC/C=C\CCCCCCCCCCC(=O)OC
• Canonical SMILES: CCCCC/C=C\CCCCCCCCCCC(=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/h7-8H,3-6,9-18H2,1-2H3/b8-7-
• InChIKey: LMWAESDDOGRMOK-FPLPWBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (12Z)-octadec-12-enoate
• IUPAC Traditional name: methyl (12Z)-octadec-12-enoate
• Synonyms: cis-12-Octadecenoic acid methyl ester solution; Methyl cis-12-octadecenoate solution; 顺式-12-十八烯酸甲酯 溶液; 顺-12-十八碳烯酸甲酯 溶液

Database IDs

• CAS Number: 2733-86-0
• MDL Number: MFCD00133182
• PubChem SID: 162250589
• PubChem CID: 12963317

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

• Flash Point: 18 °C; 64.4 °F

Safety Information

• European Hazard Symbols: Flammable (F)
• German water hazard class: 3
• Risk Statements: 11
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥96.0% (GC)
• Concentration: 100 mg/mL in ethanol
• Grade: analytical standard, for food analysis
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C19H36O2