4,4-dimethylcyclohexan-1-one

• ChemBase ID: 68408
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: C1(=O)CCC(CC1)(C)C
• Canonical SMILES: O=C1CCC(CC1)(C)C
• InChI: InChI=1S/C8H14O/c1-8(2)5-3-7(9)4-6-8/h3-6H2,1-2H3
• InChIKey: PXQMSTLNSHMSJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethylcyclohexan-1-one
• IUPAC Traditional name: 4,4-dimethylcyclohexan-1-one
• Synonyms: 4,4-Dimethylcyclohexanone; 4,4-Dimethylcyclohexanone; 1,1-Dimethyl-4-oxocyclohexane; 4,4-Dimethylcyclohexan-1-one; 4,4-二甲基环己酮

Database IDs

• CAS Number: 4255-62-3
• MDL Number: MFCD00234965
• PubChem SID: 162034139; 24884647
• PubChem CID: 138166

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0752604
• LogD (pH = 7.4): 2.0752604
• Log P: 2.0752604
• Molar Refractivity: 37.2711 cm^3
• Polarizability: 14.80832 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C; 41-43°C; 41-45 °C; 41-45°C
• Flash Point: 136.4 °F; 58 °C; 58°C; 62°C(144°F)
• Density: 0.893
• Hydrophobicity(logP): 1.903

Safety Information

• Storage Warning: Highly Flammable/Irritant; IRRITANT
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1325
• German water hazard class: 2
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11-36
• Safety Statements: 16-26
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H319
• GHS Precautionary statements: P210-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H14O

DETAILS

Sigma Aldrich - 663654

Packaging
1 g in glass bottle
250 mg in glass bottle