2,2-dimethylhexanoic acid

• ChemBase ID: 88668
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: OC(=O)C(C)(CCCC)C
• Canonical SMILES: CCCCC(C(=O)O)(C)C
• InChI: InChI=1S/C8H16O2/c1-4-5-6-8(2,3)7(9)10/h4-6H2,1-3H3,(H,9,10)
• InChIKey: YTTWDTVYXAEAJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylhexanoic acid
• IUPAC Traditional name: 2,2-dimethylhexanoic acid
• Synonyms: 2,2-Dimethylhexanoic acid 98%; 2,2-Dimethylhexanoic acid; 2,2-二甲基己酸

Database IDs

• CAS Number: 813-72-9
• EC Number: 000-000-0
• MDL Number: MFCD00965097
• Beilstein Number: 1749961
• PubChem SID: 162075589
• PubChem CID: 163217

CALCULATED PROPERTIES

• Acid pKa: 5.1035285
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3671966
• LogD (pH = 7.4): 0.6359186
• Log P: 2.9098966
• Molar Refractivity: 40.1491 cm^3
• Polarizability: 15.977569 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 216-220°C; 216-220°C
• Density: 0.913
• Refractive Index: 1.4270

Safety Information

• Storage Warning: Irritant
• 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: 否
• 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: 94%