2,2,5-trimethylhexan-3-one

• ChemBase ID: 275688
• Molecular Formular: C9H18O
• Molecular Mass: 142.23862
• Monoisotopic Mass: 142.1357652
• SMILES: C(=O)(C(C)(C)C)CC(C)C
• Canonical SMILES: CC(CC(=O)C(C)(C)C)C
• InChI: InChI=1S/C9H18O/c1-7(2)6-8(10)9(3,4)5/h7H,6H2,1-5H3
• InChIKey: LXFHNTKYSUCXRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,5-trimethylhexan-3-one
• IUPAC Traditional name: 2,2,5-trimethylhexan-3-one
• Synonyms: 2,2,5-trimethylhexan-3-one; Di-tert-butyl ketone; 2,2,4,4-Tetramethyl-3-pentanone; Hexamethylacetone; 六甲基乙酮

Database IDs

• CAS Number: 815-24-7
• EC Number: 212-419-8
• MDL Number: MFCD00008845; MFCD12153388
• Beilstein Number: 1701122
• PubChem SID: 164331598
• PubChem CID: 231584

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3379397
• LogD (pH = 7.4): 3.3379397
• Log P: 3.3379397
• Molar Refractivity: 43.6737 cm^3
• Polarizability: 17.387396 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 152-153°C
• Flash Point: 34°C(93°F)
• Density: 0.824
• Refractive Index: 1.419
• Hydrophobicity(logP): 2.706

Safety Information

• UN Number: UN1224
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 95%; 98%