methyl (11Z)-octadec-11-enoate

• ChemBase ID: 158018
• Molecular Formular: C19H36O2
• Molecular Mass: 296.48794
• Monoisotopic Mass: 296.27153039
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)OC
• Canonical SMILES: CCCCCC/C=C\CCCCCCCCCC(=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/h8-9H,3-7,10-18H2,1-2H3/b9-8-
• InChIKey: PVVODBCDJBGMJL-HJWRWDBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (11Z)-octadec-11-enoate
• IUPAC Traditional name: methyl (11Z)-octadec-11-enoate
• Synonyms: Methyl cis-11-octadecenoate; 顺-11-十八碳烯酸甲酯

Database IDs

• CAS Number: 1937-63-9
• EC Number: 217-714-5
• MDL Number: MFCD00010457
• Beilstein Number: 1911845
• PubChem SID: 162252154; 24850413
• PubChem CID: 5364505

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: 143.6 °F; 62 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: ≥99.0% (GC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C19H36O2