3,5-dimethylcyclohex-2-en-1-one

• ChemBase ID: 109576
• Molecular Formular: C8H12O
• Molecular Mass: 124.18028
• Monoisotopic Mass: 124.088815
• SMILES: CC1CC(=O)C=C(C)C1
• Canonical SMILES: CC1CC(=CC(=O)C1)C
• InChI: InChI=1S/C8H12O/c1-6-3-7(2)5-8(9)4-6/h4,7H,3,5H2,1-2H3
• InChIKey: NOQKKFBBAODEHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethylcyclohex-2-en-1-one
• IUPAC Traditional name: 3,5-dimethylcyclohex-2-en-1-one
• Synonyms: 3,5-DIMETHYL-2-CYCLOHEXENE-1-ONE; 3,5-Dimethyl-2-cyclohexen-1-one; 3,5-二甲基-2-环己烯-1-酮

Database IDs

• CAS Number: 1123-09-7
• EC Number: 214-369-2
• MDL Number: MFCD00001583
• PubChem SID: 24893478; 162095175
• PubChem CID: 14291

CALCULATED PROPERTIES

• Acid pKa: 19.681862
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0163982
• LogD (pH = 7.4): 2.0163982
• Log P: 2.0163982
• Molar Refractivity: 38.1713 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

• Boiling Point: 211-212 °C(lit.)
• Flash Point: 174.2 °F; 79 °C
• Density: 0.881 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.483(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 99%
• Linear Formula: (CH3)2C6H6(=O)

DETAILS

MP Biomedicals - 05211638

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D154008

Packaging
5 g in glass bottle