2-octyldodecanoic acid

• ChemBase ID: 138635
• Molecular Formular: C20H40O2
• Molecular Mass: 312.5304
• Monoisotopic Mass: 312.30283052
• SMILES: CCCCCCCCCCC(CCCCCCCC)C(=O)O
• Canonical SMILES: CCCCCCCCCCC(C(=O)O)CCCCCCCC
• InChI: InChI=1S/C20H40O2/c1-3-5-7-9-11-12-14-16-18-19(20(21)22)17-15-13-10-8-6-4-2/h19H,3-18H2,1-2H3,(H,21,22)
• InChIKey: KUIYXYIWGVFQPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-octyldodecanoic acid
• IUPAC Traditional name: 2-octyldodecanoic acid
• Synonyms: 2-Octyldodecanoic acid; 2-辛基十二酸

Database IDs

• CAS Number: 40596-46-1
• EC Number: 254-992-7
• MDL Number: MFCD00674095
• PubChem SID: 162232887
• PubChem CID: 170397

CALCULATED PROPERTIES

• Acid pKa: 4.9794025
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.498632
• LogD (pH = 7.4): 5.743581
• Log P: 8.133275
• Molar Refractivity: 95.4611 cm^3
• Polarizability: 38.092808 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C20H40O2