8-methylnonanoic acid

• ChemBase ID: 82910
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: O=C(O)CCCCCCC(C)C
• Canonical SMILES: CC(CCCCCCC(=O)O)C
• InChI: InChI=1S/C10H20O2/c1-9(2)7-5-3-4-6-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
• InChIKey: OAOABCKPVCUNKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methylnonanoic acid
• IUPAC Traditional name: 8-methylnonanoic acid
• Synonyms: 8-Methylnonanoic acid; 8-Methylnonanoic acid

Database IDs

• CAS Number: 5963-14-4
• MDL Number: MFCD00044086
• PubChem SID: 24896983; 162070029
• PubChem CID: 111470

CALCULATED PROPERTIES

• Acid pKa: 5.258894
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9937406
• LogD (pH = 7.4): 1.3047942
• Log P: 3.4316213
• Molar Refractivity: 49.4252 cm^3
• Polarizability: 19.6566 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-120°C/2mm

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (capillary GC); ≥97% (titration); 97%

DETAILS

Sigma Aldrich - M5153

Application
Intermediate in synthesis of dihydrocapsaicin.