CAS 2979-19-3 Cyclohexanone, 3,3-dimethyl- (HCID 76322)

Names & identifiers

Preferred name: Cyclohexanone, 3,3-dimethyl-
IUPAC: 3,3-dimethylcyclohexan-1-one
English name: 3,3-Dimethylcyclohexanone
Molecular formula: C8H14O
Molecular weight: 126.2

Names & synonyms

3,3-Dimethylcyclohexanone2979-19-3Cyclohexanone, 3,3-dimethyl-DTXSID6062753EC 628-905-1RefChem:580731DTXCID7038072628-905-13,3-dimethylcyclohexan-1-one3,3-Dimethylcyclohexane-1-oneMFCD000401783,3-Dimethyl-cyclohexanone

Show more names

P1203,3-dimethylcyclohexanoe3,3-Dimethylcyclohexanone>Cyclohexanone, 3,3-dimethyl-3,3-DiMethylcyclohexanone 90%3,3-Dimethyl Cyclohexanone (DMCH)

A6PJL95QHUSCHEMBL8749SCHEMBL27957orb29399723,3-dimethyl-cyclohexan-1-oneSCHEMBL11566187SCHEMBL29103266ZVJQBBYAVPAFLX-UHFFFAOYSA-

Database identifiers

CAS: 2979-19-3
PubChem CID: 76322
DTXSID: DTXSID6062753
UNII: A6PJL95QHU
EC Number: 628-905-1
Nikkaji: J421.648B

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 125

Physicochemical properties

Melting point: 9.25 °C · 9.25°C (estimate)
Boiling point: 174 · 174-175 °C (lit.)
Density: 0.909 g/mL · 0.909 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.449(lit.)
Flash point: 175 °C · 175°C
storage temp.: Inert atmosphere,Room Temperature
form: clear liquid
color: Colorless to Light yellow
Water Solubility: Insoluble in water.
InChI: InChI=1S/C8H14O/c1-8(2)5-3-4-7(9)6-8/h3-6H2,1-2H3
InChIKey: ZVJQBBYAVPAFLX-UHFFFAOYSA-N
SMILES: C1(=O)CCCC(C)(C)C1
EPA Substance Registry System: 3 · Cyclohexanone, 3,3-dimethyl- (2979-19-3)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS05
Signal word: Danger
Hazard statements: 226 · H226-H318
Precautionary statements: 280 · P280-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 41 · 41-36-10
Safety Statements: 26 · 26-38
RIDADR: 1993 · UN 1993 3/PG 3
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29142990 · 29142990
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 1 Flam · Eye Dam. 1Flam. Liq. 3
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P264+P265, P280, P303+P361+P353, P305+P354+P338, P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 23-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26518

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

wgk: 3
tsca: TSCA listed
ridadr: UN 1993 3/PG 3
hs_code: 29142990
risk_code: 41-36-10
Signal word: Danger
Symbol(GHS): GHS02,GHS05
hazard_code: Xi
safety_code: 26-38
hazard_class: IRRITANT
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226-H318
REACH Registrations: Active
Hazard Classifications: Eye Dam. 1Flam. Liq. 3
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationCyclohexanone, 3,3-dimethyl-: ACTIVE

Applications

UsesAn interest in the boll weevil sex attractants prompted an investigation into alternative syntheses of the starting material, 3, 3-dimethylcyclohexanone.