11-methyldodecanoic acid

• ChemBase ID: 155476
• Molecular Formular: C13H26O2
• Molecular Mass: 214.34434
• Monoisotopic Mass: 214.19328007
• SMILES: CC(C)CCCCCCCCCC(=O)O
• Canonical SMILES: CC(CCCCCCCCCC(=O)O)C
• InChI: InChI=1S/C13H26O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)
• InChIKey: SIOLDWZBFABPJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-methyldodecanoic acid
• IUPAC Traditional name: isoundecylic acid
• Synonyms: 11-Methyldodecanoic acid; Isotridecanoic acid; 11-Methyllauric acid

Database IDs

• CAS Number: 5681-98-1
• MDL Number: MFCD00044078
• PubChem SID: 24897014; 162249614
• PubChem CID: 33002

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.109522
• LogD (pH = 7.4): 2.3503866
• Log P: 4.765327
• Molar Refractivity: 63.2282 cm^3
• Polarizability: 25.182673 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C13H26O2

DETAILS

Sigma Aldrich - M7531

Biochem/physiol Actions
11-Methyl-lauric (11-Methyldodecanoic) acid is a methylated 13-carbon analog of the 12-carbon chain saturated fatty acid lauric acid. 11-Methyllauric may be used in comparative studies of the ability of medium chain saturated fatty acids to modulate inflammatory processes and to enhance skin permeation (drug delivery) formulations.