4,4-dimethylcyclohex-2-en-1-one

• ChemBase ID: 90142
• Molecular Formular: C8H12O
• Molecular Mass: 124.18028
• Monoisotopic Mass: 124.088815
• SMILES: O=C1C=CC(CC1)(C)C
• Canonical SMILES: O=C1CCC(C=C1)(C)C
• InChI: InChI=1S/C8H12O/c1-8(2)5-3-7(9)4-6-8/h3,5H,4,6H2,1-2H3
• InChIKey: HAUNPYVLVAIUOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethylcyclohex-2-en-1-one
• IUPAC Traditional name: 4,4-dimethylcyclohex-2-en-1-one
• Synonyms: 4,4-Dimethylcyclohex-2-en-1-one; 4,4-Dimethyl-2-cyclohexen-1-one; 4,4-Dimethyl-2-cyclohexen-1-one; 4,4-二甲基-2-环己烯-1-酮

Database IDs

• CAS Number: 1073-13-8
• MDL Number: MFCD00009695
• PubChem SID: 24854739; 162076997
• PubChem CID: 136839

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0730839
• LogD (pH = 7.4): 2.0730839
• Log P: 2.0730839
• Molar Refractivity: 38.3644 cm^3
• Polarizability: 14.569685 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Boiling Point: 72-73.5 °C/20 mmHg(lit.); 73-74°C/14mm
• Flash Point: 147.2 °F; 64 °C; 64°C(148°F)
• Density: 0.944; 0.944 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.473(lit.)

Safety Information

• Storage Warning: Air Sensitive; Irritant/Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 97+%
• Linear Formula: (CH3)2C6H6(=O)

DETAILS

Sigma Aldrich - 245542

Application
Readily forms an α-ketothiocyanate with iodine and methanolic ammonium thiocyanate.1
Packaging
5, 25 g in glass bottle