3,3-dimethylcyclohexan-1-one

• ChemBase ID: 107259
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: CC1(C)CCCC(=O)C1
• Canonical SMILES: O=C1CCCC(C1)(C)C
• InChI: InChI=1S/C8H14O/c1-8(2)5-3-4-7(9)6-8/h3-6H2,1-2H3
• InChIKey: ZVJQBBYAVPAFLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethylcyclohexan-1-one
• IUPAC Traditional name: cyclohexanone, 3,3-dimethyl-
• Synonyms: 3,3-DIMETHYLCYCLOHEXANONE; 3,3-dimethylcyclohexan-1-one; 3,3-Dimethylcyclohexanone; 3,3-二甲基环己酮

Database IDs

• CAS Number: 2979-19-3
• MDL Number: MFCD00040178
• PubChem SID: 24885245; 162093439
• PubChem CID: 76322

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

• Boiling Point: 174-175 °C(lit.); 175°C
• Flash Point: 138.2 °F; 139 °F; 59 °C; 59°C(138°F)
• Density: 0.909 g/mL at 25 °C(lit.); 0.91
• Refractive Index: 1.4470; n20/D 1.449(lit.)
• Hydrophobicity(logP): 1.903

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1224; 1993; UN1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36; R:10
• Safety Statements: 26; S:9-16-29
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226; H226-H318
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; P280-P305 + P351 + P338
• RID/ADR: UN 1224 3/PG 3; UN 1993 3/PG 3

Product Information

• Purity: 90%; 95%; 97%
• Linear Formula: (CH3)2C6H8(=O)

DETAILS

Sigma Aldrich - 674893

Packaging
10 g in glass bottle