2-methyloctadecanoic acid

• ChemBase ID: 142402
• Molecular Formular: C19H38O2
• Molecular Mass: 298.50382
• Monoisotopic Mass: 298.28718046
• SMILES: CCCCCCCCCCCCCCCCC(C)C(=O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCC(C(=O)O)C
• InChI: InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19(20)21/h18H,3-17H2,1-2H3,(H,20,21)
• InChIKey: GBZDALHFANHWOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyloctadecanoic acid
• IUPAC Traditional name: 2-methyloctadecanoic acid
• Synonyms: (±)-2-Methylstearic acid; 2-Methyloctadecanoic acid; (±)-2-甲基硬脂酸; 2-甲基十八烷酸

Database IDs

• CAS Number: 7217-83-6
• EC Number: 230-607-8
• MDL Number: MFCD00086765
• PubChem SID: 24883997; 162236632
• PubChem CID: 111278

CALCULATED PROPERTIES

• Acid pKa: 4.957337
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.0370336
• LogD (pH = 7.4): 5.2786593
• Log P: 7.6887064
• Molar Refractivity: 90.8601 cm^3
• Polarizability: 36.247723 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 55.2-59 °C(lit.)

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C19H38O2

DETAILS

Sigma Aldrich - 653861

Packaging
5 g in glass bottle