6-methylheptanoic acid

• ChemBase ID: 296609
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: CC(C)CCCCC(=O)O
• Canonical SMILES: CC(CCCCC(=O)O)C
• InChI: InChI=1S/C8H16O2/c1-7(2)5-3-4-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
• InChIKey: OEOIWYCWCDBOPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylheptanoic acid
• IUPAC Traditional name: cekanoic C8 acid
• Synonyms: 6-Methylheptanoic acid; 6-甲基庚酸

Database IDs

• CAS Number: 929-10-2
• MDL Number: MFCD00044083
• PubChem SID: 180682140
• PubChem CID: 90716

CALCULATED PROPERTIES

• Acid pKa: 5.192975
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0616171
• LogD (pH = 7.4): 0.35296446
• Log P: 2.5424838
• Molar Refractivity: 40.2232 cm^3
• Polarizability: 15.977569 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4290

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 37/38-41
• Safety Statements: 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Hazard statements: H318-H315-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%