2,2-dimethylcyclopentan-1-one

• ChemBase ID: 118806
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: C1(C(=O)CCC1)(C)C
• Canonical SMILES: O=C1CCCC1(C)C
• InChI: InChI=1S/C7H12O/c1-7(2)5-3-4-6(7)8/h3-5H2,1-2H3
• InChIKey: FTGZMZBYOHMEPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylcyclopentan-1-one
• IUPAC Traditional name: 2,2-dimethylcyclopentan-1-one
• Synonyms: 2,2-dimethylcyclopentanone; 2,2-Dimethylcyclopentanone; 2,2-dimethylcyclopentan-1-one; 2,2-二甲基环戊酮

Database IDs

• CAS Number: 4541-32-6
• MDL Number: MFCD00049164
• PubChem SID: 24863111; 162102577
• PubChem CID: 138286

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1426263
• LogD (pH = 7.4): 2.1426263
• Log P: 2.1426263
• Molar Refractivity: 32.7219 cm^3
• Polarizability: 12.9650955 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 143-145 °C(lit.)
• Flash Point: 33 °C; 91.4 °F
• Density: 0.894 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.433(lit.)
• Partition Coefficient: 1.279
• Hydrophobicity(logP): 1.344

Safety Information

• UN Number: 1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16-29-33
• 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: 95%; 95+%; 96%
• Linear Formula: (CH3)2C5H6(=O)

DETAILS

Sigma Aldrich - 371475

Packaging
1, 5 g in glass bottle