2-methylnonanoic acid

• ChemBase ID: 296612
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: CCCCCCCC(C)C(=O)O
• Canonical SMILES: CCCCCCCC(C(=O)O)C
• InChI: InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9(2)10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
• InChIKey: KUSYIGBGHPOWEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylnonanoic acid
• IUPAC Traditional name: 2-methyl nonaoic acid
• Synonyms: 2-Methylnonanoic acid; 2-甲基壬酸

Database IDs

• CAS Number: 24323-21-5
• EC Number: 246-162-8
• MDL Number: MFCD00154319
• PubChem SID: 180682143
• PubChem CID: 91166

CALCULATED PROPERTIES

• Acid pKa: 5.214147
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2207737
• LogD (pH = 7.4): 1.518167
• Log P: 3.6875885
• Molar Refractivity: 49.4511 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: 265°C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%