12-methyltetradecanoic acid

• ChemBase ID: 134307
• Molecular Formular: C15H30O2
• Molecular Mass: 242.3975
• Monoisotopic Mass: 242.2245802
• SMILES: CCC(C)CCCCCCCCCCC(=O)O
• Canonical SMILES: CCC(CCCCCCCCCCC(=O)O)C
• InChI: InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
• InChIKey: XKLJLHAPJBUBNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-methyltetradecanoic acid
• IUPAC Traditional name: 12-methyltetradecanoic acid
• Synonyms: 12-Methyltetradecanoic acid

Database IDs

• CAS Number: 5502-94-3
• MDL Number: MFCD00083664
• PubChem SID: 162228584; 24896866
• PubChem CID: 21672

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.998659
• LogD (pH = 7.4): 3.239524
• Log P: 5.6544647
• Molar Refractivity: 72.4302 cm^3
• Polarizability: 28.869673 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 12
• 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
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C