(2Z)-11-methyldodec-2-enoic acid

• ChemBase ID: 154300
• Molecular Formular: C13H24O2
• Molecular Mass: 212.32846
• Monoisotopic Mass: 212.17763001
• SMILES: CC(C)CCCCCCC/C=C\C(=O)O
• Canonical SMILES: CC(CCCCCCC/C=C\C(=O)O)C
• InChI: InChI=1S/C13H24O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h9,11-12H,3-8,10H2,1-2H3,(H,14,15)/b11-9-
• InChIKey: SNTXNGAQYNSTHI-LUAWRHEFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-11-methyldodec-2-enoic acid
• IUPAC Traditional name: (2Z)-11-methyldodec-2-enoic acid
• Synonyms: DSF; Diffusible signal factor; cis-11-Methyl-2-dodecenoic acid

Database IDs

• CAS Number: 677354-23-3
• MDL Number: MFCD09263531
• PubChem SID: 162248439
• PubChem CID: 11469920

CALCULATED PROPERTIES

• Acid pKa: 5.0255046
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.163441
• LogD (pH = 7.4): 2.4162047
• Log P: 4.7631507
• Molar Refractivity: 64.3215 cm^3
• Polarizability: 24.943047 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38-51/53
• Safety Statements: 26-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H411
• GHS Precautionary statements: P273-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: ≥90.0% (HPLC)
• Empirical Formula (Hill Notation): C13H24O2