3,3,5-trimethylcyclohexan-1-one

• ChemBase ID: 111471
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: CC1CC(=O)CC(C)(C)C1
• Canonical SMILES: CC1CC(=O)CC(C1)(C)C
• InChI: InChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h7H,4-6H2,1-3H3
• InChIKey: POSWICCRDBKBMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,5-trimethylcyclohexan-1-one
• IUPAC Traditional name: 3,3,5-trimethylcyclohexan-1-one
• Synonyms: DIHYDROISOPHORONE; 3,3,5-trimethylcyclohexanone; 3,3,5-Trimethylcyclohexanone; 3,3,5-三甲基环己酮

Database IDs

• CAS Number: 873-94-9
• EC Number: 212-855-9
• MDL Number: MFCD00019466
• Beilstein Number: 507452
• PubChem SID: 24900462; 162103087
• PubChem CID: 13398

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3622797
• LogD (pH = 7.4): 2.3622797
• Log P: 2.3622797
• Molar Refractivity: 41.8197 cm^3
• Polarizability: 16.652328 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -10 °C(lit.)
• Boiling Point: 188-192 °C(lit.)
• Flash Point: 147.2 °F; 64 °C
• Density: 0.887 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.445(lit.)

Safety Information

• RTECS: GW2185000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: (CH3)3C6H7(=O)

DETAILS

MP Biomedicals - 05219406

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T75752

Packaging
1 L in glass bottle
250 mL in glass bottle