2,3-dimethylcyclopent-2-en-1-one

• ChemBase ID: 146879
• Molecular Formular: C7H10O
• Molecular Mass: 110.1537
• Monoisotopic Mass: 110.07316494
• SMILES: CC1=C(C(=O)CC1)C
• Canonical SMILES: CC1=C(C)CCC1=O
• InChI: InChI=1S/C7H10O/c1-5-3-4-7(8)6(5)2/h3-4H2,1-2H3
• InChIKey: UZLQSPYGTUMKGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethylcyclopent-2-en-1-one
• IUPAC Traditional name: 2,3-dimethylcyclopent-2-en-1-one
• Synonyms: 2,3-Dimethyl-2-cyclopenten-1-one; 2,3-二甲基-2-环戊烯酮

Database IDs

• CAS Number: 1121-05-7
• MDL Number: MFCD00192078
• PubChem SID: 162241071; 24864206
• PubChem CID: 14270

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6803608
• LogD (pH = 7.4): 1.6803608
• Log P: 1.6803608
• Molar Refractivity: 33.3788 cm^3
• Polarizability: 12.725457 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80 °C/10 mmHg(lit.)
• Flash Point: 161.6 °F; 72 °C
• Density: 0.968 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.49(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)2C5H4(=O)

DETAILS

Sigma Aldrich - 388106

Packaging
1 g in glass bottle