3,5,5-trimethylhexanoic acid

• ChemBase ID: 302339
• Molecular Formular: C9H18O2
• Molecular Mass: 158.23802
• Monoisotopic Mass: 158.13067982
• SMILES: CC(CC(=O)O)CC(C)(C)C
• Canonical SMILES: CC(CC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)
• InChIKey: OILUAKBAMVLXGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,5-trimethylhexanoic acid
• IUPAC Traditional name: 3,5,5-trimethylhexanoic acid
• Synonyms: Isononanoic acid; 3,5,5-Trimethylhexanoic acid; 3,5,5-三甲基己酸

Database IDs

• CAS Number: 3302-10-1
• EC Number: 221-975-0
• MDL Number: MFCD00020507
• Beilstein Number: 1749506

CALCULATED PROPERTIES

• Acid pKa: 5.2254667
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2255855
• LogD (pH = 7.4): 0.52632093
• Log P: 2.6849813
• Molar Refractivity: 44.6459 cm^3
• Polarizability: 17.8164 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -70°C
• Boiling Point: 230-232°C
• Flash Point: 125°C(257°F)
• Density: 0.910
• Refractive Index: 1.4290

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 37/38-41
• Safety Statements: 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Hazard statements: H318-H315-H335
• GHS Precautionary statements: P280B-P305+P351+P338-P337+P313

Product Information

• Purity: 97%