2,2-Dimethylcyclopentanone
Basic information
- CAS
4541-32-6- Standard SMILES
CC1(C)CCCC1=O- InChIKey
FTGZMZBYOHMEPS-UHFFFAOYSA-N- Molecular formula
- C7H12O
- Average molar mass
- 112.17 g/mol
- Monoisotopic mass
- 112.088815
Names & identifiers
- Preferred name
- 2,2-Dimethylcyclopentanone
- IUPAC
- 2,2-dimethylcyclopentan-1-one
- English name
- 2,2-Dimethylcyclopentanone
- Molecular formula
- C7H12O
- Molecular weight
- 112.17
Names & synonyms
2,2-Dimethylcyclopentanone4541-32-6Cyclopentanone, 2,2-dimethyl-DTXSID70196505RefChem:81085DTXCID40118996628-889-6FTGZMZBYOHMEPS-UHFFFAOYSA-N2,2-dimethylcyclopentan-1-oneCyclopentanone, dimethyl-MFCD000491642,2 dimethylcyclopentanone
Show more names
Compound Fr14538α,α-DiMethylcyclopentanone2,2-DIMETHYL-1-CYCLOPENTANONE2,2-DiMethylcyclopentanone 96%2,2-Dimethylcyclopentanone,97%2,2-Dimethylcyclopentane-1-one2,2-Dimethylcyclopentanone ,98%
2,2-dimethyl-cyclopentanone2,2-dimethylcyclo pentanone2,2-dimethylcyclo-pentanonezlchem 12282,2-DIMETHYLCYCLOPENTANONE (D6-METHYL)ZLE0003SCHEMBL104614SCHEMBL993732
Database identifiers
- CAS
4541-32-6- PubChem CID
- 138286
- DTXSID
DTXSID70196505- EC Number
- 628-889-6
- Nikkaji
- J99.891E
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 114
Physicochemical properties
- Boiling point
- 143 · 143-145 °C (lit.)
- Density
- 0.894 g/mL · 0.894 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.433(lit.)
- Flash point
- 91 °F · 91 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- Solid
- color
- White to light yellow
- InChI
- InChI=1S/C7H12O/c1-7(2)5-3-4-6(7)8/h3-5H2,1-2H3
- InChIKey
- FTGZMZBYOHMEPS-UHFFFAOYSA-N
- SMILES
- C1(=O)CCCC1(C)C
- CAS DataBase Reference
- 4541 · 4541-32-6
- Comptox DTXSID
- 70196505 · DTXSID70196505
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 1224 3/PG 3
- hs_code
- 29142900
- risk_code
- 10
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- safety_code
- 16-29-33
- hazard_class
- 3.2
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H225
- Hazard Classifications
- Flam. Liq. 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses2,2-Dimethylcyclopentanone enolate may be used as starting reagent in the enantioselective synthesis of chiral phosphines belonging to the P-aryl-2-phosphabicyclo[3.3.0]octane family (PBO). It may be used in the synthesis of:2,6,6-trimethyl-2-azaspiro[4.4]nonane-1,3-dione, a spirosuccinimide moiety of asperparaline Anovel spiropentanopyrrolizidine oxime alkaloids, namely 2′,3′,5′,6′,7′,7a′-hexahydro-2,2-dimethylspirocyclopentane-1δ,δ-dimethyl-δ-valerolactone, via Baeyer-Villiger oxidation
General Description2,2-Dimethylcyclopentanone is a ketone. Synthesis of various C-2 substituted vitamin D derivatives with a 2,2-dimethylcyclopentanone unit in side chains has been reported. Regioselective synthesis of 2,2-dimethylcyclopentanone, via its enolate precursor regioselectively obtained using the 2-pyrrolidone magnesium salt, has been reported.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
38 records
Compound notes
Loading…