4-tert-butylcyclohexan-1-one

• ChemBase ID: 108295
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: CC(C)(C)C1CCC(=O)CC1
• Canonical SMILES: CC(C1CCC(=O)CC1)(C)C
• InChI: InChI=1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3
• InChIKey: YKFKEYKJGVSEIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylcyclohexan-1-one
• IUPAC Traditional name: 4-tert-butylcyclohexan-1-one
• Synonyms: 4-tert-Butylcyclohexanone; 4-(tert-butyl)cyclohexanone; 4-tert-BUTYLCYCLOHEXANONE; 4-叔丁基环己酮

Database IDs

• CAS Number: 98-53-3
• EC Number: 202-678-5
• MDL Number: MFCD00001642
• Beilstein Number: 507309
• PubChem SID: 162094390; 24892128; 24851872
• PubChem CID: 7392

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8068483
• LogD (pH = 7.4): 2.8068483
• Log P: 2.8068483
• Molar Refractivity: 46.4207 cm^3
• Polarizability: 18.4969 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-50 °C; 47-50 °C(lit.); 47-51°C
• Boiling Point: 113-116 °C/20 mmHg(lit.); 113-116°C/20mm
• Flash Point: 204.8 °F; 96 °C; 96°C(204°F)
• Density: 0.893

Safety Information

• RTECS: GW1140000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 95+%; 99%
• Grade: purum
• Linear Formula: (CH3)3CC6H9(=O)

DETAILS

MP Biomedicals - 05206844

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B92303

Packaging
25, 100, 500 g in glass bottle