19-methylicosanoic acid

• ChemBase ID: 155227
• Molecular Formular: C21H42O2
• Molecular Mass: 326.55698
• Monoisotopic Mass: 326.31848058
• SMILES: CC(C)CCCCCCCCCCCCCCCCCC(=O)O
• Canonical SMILES: CC(CCCCCCCCCCCCCCCCCC(=O)O)C
• InChI: InChI=1S/C21H42O2/c1-20(2)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21(22)23/h20H,3-19H2,1-2H3,(H,22,23)
• InChIKey: BDGYZTCVQAZQFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 19-methylicosanoic acid
• IUPAC Traditional name: 19-methylicosanoic acid
• Synonyms: 19-Methyleicosanoic acid; 19-Methylarachidic acid

Database IDs

• CAS Number: 59708-73-5
• MDL Number: MFCD00083422
• PubChem SID: 24897021; 162249365
• PubChem CID: 3632876

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.666071
• LogD (pH = 7.4): 5.906936
• Log P: 8.321877
• Molar Refractivity: 100.0362 cm^3
• Polarizability: 39.938065 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ~98% (capillary GC)
• Empirical Formula (Hill Notation): C21H42O2

DETAILS

Sigma Aldrich - M5531

Biochem/physiol Actions
19-Methyleicosanoic acid (19-MEA) is related to 18-methyleicosanoic acid (18-MEA), a fatty acid found covalently associated with fur and hair. 19-Methyleicosanoic acid may be used in comparative studies with 18-MEA and other methyleicosanoic acids that affect hair and fur fiber structure. 19-MEA may be studied for use as a component of hair treatment medications and formulations.