4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one

• ChemBase ID: 81467
• Molecular Formular: C9H14O2
• Molecular Mass: 154.20626
• Monoisotopic Mass: 154.09937969
• SMILES: O1C2(C1C(=O)CC(C2)(C)C)C
• Canonical SMILES: O=C1CC(C)(C)CC2(C1O2)C
• InChI: InChI=1S/C9H14O2/c1-8(2)4-6(10)7-9(3,5-8)11-7/h7H,4-5H2,1-3H3
• InChIKey: ROTNQFPVXVZSRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one
• IUPAC Traditional name: 4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one
• Synonyms: Isophorone oxide; 4,4,5a-trimethylperhydro-1-benzoxiren-2-one; 氧化异佛尔酮

Database IDs

• CAS Number: 10276-21-8
• MDL Number: MFCD00085465
• PubChem SID: 24865265; 162068586
• PubChem CID: 25121

CALCULATED PROPERTIES

• Acid pKa: 19.380955
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5715712
• LogD (pH = 7.4): 1.5715712
• Log P: 1.5715712
• Molar Refractivity: 41.2529 cm^3
• Polarizability: 16.619864 Å^3
• Polar Surface Area: 29.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75-76 °C/6 mmHg(lit.)
• Flash Point: 181.4 °F; 83 °C
• Density: 0.994 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.453(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-40
• Safety Statements: 23-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C9H14O2

DETAILS

Sigma Aldrich - 404675

Packaging
5 g in glass bottle