2,2-Dimethylcyclopentanone (HCID 138286)

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-oneMFCD00049164Cyclopentanone, dimethyl-2,2-DIMETHYLCYCLOPENTANONE (D6-METHYL)

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 dimethylcyclopentanone2,2-dimethyl-cyclopentanone2,2-dimethylcyclo pentanone2,2-dimethylcyclo-pentanoneSCHEMBL104614SCHEMBL993732F9995-0012orb3170250

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 Å²
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
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 225 · H225
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Risk Statements: 10 · 10
Safety Statements: 16 · 16-29-33
RIDADR: 1224 · UN 1224 3/PG 3
WGK Germany: 3 · 3
HazardClass: 3.2 · 3.2
PackingGroup: III
HS Code: 29142900 · 29142900
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 3 · Flam. Liq. 3

Safety & regulation

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 · 2 items

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.