methyl (13Z)-docos-13-enoate

• ChemBase ID: 158153
• Molecular Formular: C23H44O2
• Molecular Mass: 352.59426
• Monoisotopic Mass: 352.33413065
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C23H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h10-11H,3-9,12-22H2,1-2H3/b11-10-
• InChIKey: ZYNDJIBBPLNPOW-KHPPLWFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (13Z)-docos-13-enoate
• IUPAC Traditional name: methyl (13Z)-docos-13-enoate
• Synonyms: Methyl erucate; Methyl cis-13-docosenoate; 芥酸甲酯; 顺-13-二十二烯酸甲酯

Database IDs

• CAS Number: 1120-34-9
• EC Number: 214-305-3
• MDL Number: MFCD00027343
• Beilstein Number: 1728408
• PubChem SID: 24869205; 162252289
• PubChem CID: 5364423

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.707967
• LogD (pH = 7.4): 8.707967
• Log P: 8.707967
• Molar Refractivity: 110.5753 cm^3
• Polarizability: 43.655518 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 172-175 °C/0.2 mmHg(lit.)
• Flash Point: 33 °C; 91.4 °F
• Density: 0.870 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.456

Safety Information

• UN Number: 3272
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3

Product Information

• Purity: ≥99.0% (GC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)7CH=CH(CH2)11COOCH3