methyl (9Z)-octadec-9-enoate

• ChemBase ID: 132110
• Molecular Formular: C19H36O2
• Molecular Mass: 296.48794
• Monoisotopic Mass: 296.27153039
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=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/h10-11H,3-9,12-18H2,1-2H3/b11-10-
• InChIKey: QYDYPVFESGNLHU-KHPPLWFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (9Z)-octadec-9-enoate
• IUPAC Traditional name: methyl oleate
• Synonyms: Methyl cis-9-octadecenoate; Oleic acid methyl ester; Methyl oleate; 油酸甲酯; 顺-9-十八碳烯酸甲酯; 油酸甲酯

Database IDs

• CAS Number: 112-62-9
• EC Number: 203-992-5
• MDL Number: MFCD00009578
• Beilstein Number: 1727037
• Merck Index: 146828
• PubChem SID: 162226387
• PubChem CID: 5364509

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

• Boiling Point: 168-170°C/2mm; 218 °C/20 mmHg(lit.)
• Flash Point: 113 °C; 163°C(325°F); 235.4 °F
• Density: 0.874 g/mL at 20 °C(lit.); 0.876
• Refractive Index: 1.4520; n20/D 1.452(lit.)

Safety Information

• RTECS: RK0895000
• German water hazard class: 1
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%; tech. C18 71-90%, C18:1 >65% of C18

DETAILS

Sigma Aldrich - O4754

包装
密封安瓿瓶装。