(13Z)-docos-13-enoic acid

• ChemBase ID: 302107
• Molecular Formular: C22H42O2
• Molecular Mass: 338.56768
• Monoisotopic Mass: 338.31848058
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C22H42O2/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,(H,23,24)/b10-9-
• InChIKey: DPUOLQHDNGRHBS-KTKRTIGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (13Z)-docos-13-enoic acid
• IUPAC Traditional name: erucic acid
• Synonyms: cis-13-Docosenoic acid; Erucic acid; 芥子酸

Database IDs

• CAS Number: 112-86-7
• EC Number: 204-011-3
• MDL Number: MFCD00063188
• Beilstein Number: 1728049
• Merck Index: 143674

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.9062676
• LogD (pH = 7.4): 6.1471324
• Log P: 8.562073
• Molar Refractivity: 105.8062 cm^3
• Polarizability: 41.547195 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 29-33°C
• Boiling Point: 265°C/15mm
• Flash Point: >110°C(230°F)

Safety Information

• RTECS: JR1280000
• TSCA Listed: 是

Product Information

• Purity: tech. 90%