(13Z)-docos-13-enamide

• ChemBase ID: 140106
• Molecular Formular: C22H43NO
• Molecular Mass: 337.58292
• Monoisotopic Mass: 337.334465
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N
• InChI: InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9-
• InChIKey: UAUDZVJPLUQNMU-KTKRTIGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (13Z)-docos-13-enamide
• IUPAC Traditional name: 13-decosenamide (cis)
• Synonyms: Erucamide; cis-13-Docosenoamide; (Z)-Docos-13-enamide; 芥酸酰胺; 顺-13-二十二碳烯酸

Database IDs

• CAS Number: 112-84-5
• EC Number: 204-009-2
• MDL Number: MFCD00882379
• PubChem SID: 24856947; 162234350
• PubChem CID: 5365371

CALCULATED PROPERTIES

• Acid pKa: 16.88392
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.7551303
• LogD (pH = 7.4): 7.7551303
• Log P: 7.7551303
• Molar Refractivity: 107.6284 cm^3
• Polarizability: 42.268566 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 79-81 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 95+%
• Compostion: erucamide, >85%; total amide content, >97%
• Linear Formula: CH3(CH2)7CH=CH(CH2)11CONH2

DETAILS

Sigma Aldrich - 280577

Packaging
5, 100 g in glass bottle