3,3,5,5-tetramethylcyclohexan-1-one

• ChemBase ID: 107789
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: CC1(C)CC(=O)CC(C)(C)C1
• Canonical SMILES: O=C1CC(C)(C)CC(C1)(C)C
• InChI: InChI=1S/C10H18O/c1-9(2)5-8(11)6-10(3,4)7-9/h5-7H2,1-4H3
• InChIKey: OQJMHUOCLRCSED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,5,5-tetramethylcyclohexan-1-one
• IUPAC Traditional name: 3,3,5,5-tetramethylcyclohexan-1-one
• Synonyms: 3,3,5,5-TETRAMETHYLCYCLOHEXANONE; 3,3,5,5-Tetramethylcyclohexanone; 3,3,5,5-tetramethylcyclohexan-1-one; 3,3,5,5-四甲基环己酮

Database IDs

• CAS Number: 14376-79-5
• EC Number: 238-350-3
• MDL Number: MFCD00001640
• Beilstein Number: 1237421
• PubChem SID: 24900014; 162094876
• PubChem CID: 84399

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6623268
• LogD (pH = 7.4): 2.6623268
• Log P: 2.6623268
• Molar Refractivity: 46.2948 cm^3
• Polarizability: 18.4969 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 200-203 °C
• Flash Point: 194 °F; 90 °C
• Density: 0.881 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.451(lit.); n20/D 1.452
• Hydrophobicity(logP): 2.941

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥98.5% (GC); 95%; 98%
• Grade: puriss.
• Linear Formula: (CH3)4C6H6(=O)

DETAILS

MP Biomedicals - 05205044

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T21105

Packaging
10, 50 g in glass bottle