17-methyloctadecanoic acid

• ChemBase ID: 155309
• Molecular Formular: C19H38O2
• Molecular Mass: 298.50382
• Monoisotopic Mass: 298.28718046
• SMILES: CC(C)CCCCCCCCCCCCCCCC(=O)O
• Canonical SMILES: CC(CCCCCCCCCCCCCCCC(=O)O)C
• InChI: InChI=1S/C19H38O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)
• InChIKey: YETXGSGCWODRAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 17-methyloctadecanoic acid
• IUPAC Traditional name: 17-methyloctadecanoic acid
• Synonyms: 17-Methyloctadecanoic acid; 17-Methylstearic acid

Database IDs

• CAS Number: 2724-59-6
• MDL Number: MFCD00083424
• PubChem SID: 162249447; 24897070
• PubChem CID: 3083779

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.7769337
• LogD (pH = 7.4): 5.0177984
• Log P: 7.4327393
• Molar Refractivity: 90.8342 cm^3
• Polarizability: 36.247723 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 16
• 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
• 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

Product Information

• Purity: ≥98% (capillary GC)
• Empirical Formula (Hill Notation): C19H38O2

DETAILS

Sigma Aldrich - M6031

Application
17-Methylstearic acid (17-Methyloctadecanoic acid) {iso-C(19)} is a medium-chain saturated iso-fatty acid that may be used as a reference in the analysis of iso-fatty acids found in lipids and triglycerides.