4,4-dimethylcyclopent-2-en-1-one

• ChemBase ID: 149504
• Molecular Formular: C7H10O
• Molecular Mass: 110.1537
• Monoisotopic Mass: 110.07316494
• SMILES: CC1(CC(=O)C=C1)C
• Canonical SMILES: O=C1C=CC(C1)(C)C
• InChI: InChI=1S/C7H10O/c1-7(2)4-3-6(8)5-7/h3-4H,5H2,1-2H3
• InChIKey: YVFVCSCZJJGBAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethylcyclopent-2-en-1-one
• IUPAC Traditional name: 4,4-dimethylcyclopent-2-en-1-one
• Synonyms: 4,4-Dimethyl-2-cyclopenten-1-one; 4,4-二甲基-2-环戊烯-1-酮

Database IDs

• CAS Number: 22748-16-9
• MDL Number: MFCD00075081
• PubChem SID: 162243669; 24860390
• PubChem CID: 140955

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6285154
• LogD (pH = 7.4): 1.6285154
• Log P: 1.6285154
• Molar Refractivity: 33.7634 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: 158 °C(lit.)
• Flash Point: 114.8 °F; 46 °C
• Density: 0.903 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.457(lit.)

Safety Information

• UN Number: 1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 3

Product Information

• Purity: 99%
• Linear Formula: (CH3)2C5H4(=O)

DETAILS

Sigma Aldrich - 336521

Packaging
1 g in glass bottle