18-methylnonadecanoic acid

• ChemBase ID: 132842
• Molecular Formular: C20H40O2
• Molecular Mass: 312.5304
• Monoisotopic Mass: 312.30283052
• SMILES: CC(C)CCCCCCCCCCCCCCCCC(=O)O
• Canonical SMILES: CC(CCCCCCCCCCCCCCCCC(=O)O)C
• InChI: InChI=1S/C20H40O2/c1-19(2)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(21)22/h19H,3-18H2,1-2H3,(H,21,22)
• InChIKey: UCDAVJCKGYOYNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 18-methylnonadecanoic acid
• IUPAC Traditional name: isoarachidic acid
• Synonyms: Isoarachidic acid; 18-Methylnonadecanoic acid

Database IDs

• CAS Number: 6250-72-2
• MDL Number: MFCD00132919
• PubChem SID: 162227119; 24897046
• PubChem CID: 4383090

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.2215023
• LogD (pH = 7.4): 5.4623675
• Log P: 7.877308
• Molar Refractivity: 95.4352 cm^3
• Polarizability: 38.092808 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 17
• 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)