2,2-Dimethylcyclohexan-1-one

HCID 136929

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 1193-47-1
Standard SMILES: CC1(C)CCCCC1=O
InChIKey: KNSPBSQWRKKAPI-UHFFFAOYSA-N
Molecular formula: C8H14O
Average molar mass: 126.2 g/mol
Monoisotopic mass: 126.10446507

Names & identifiers

Preferred name: 2,2-Dimethylcyclohexan-1-one
IUPAC: 2,2-dimethylcyclohexan-1-one
English name: 2,2-Dimethylcyclohexanone
Molecular formula: C8H14O
Molecular weight: 126.2

Names & synonyms

2,2-Dimethylcyclohexanone2,2-dimethylcyclohexan-1-oneDTXSID30870859RefChem:441412DTXCID20818543626-402-11193-47-1Cyclohexanone, 2,2-dimethyl-DimethylcyclohexanoneMFCD00134382Cyclohexanone, dimethyl-2,2-Dimethyl-1-cyclohexanone

Show more names

Tretinoin Related Compound 22,2-Dimethylcyclohexanone 92%2,2-Dimethylcyclohexanone ,93%

2,2-Dimethyl cyclohexan-1-oneJP29SV6ZY9NSC20553NSC-205531333-44-4EINECS 215-589-16,6-DimethylcyclohexanoneCyclohexanone,2-dimethyl-

Database identifiers

CAS: 1193-47-1、1333-44-4
PubChem CID: 136929
DTXSID: DTXSID30870859
UNII: JP29SV6ZY9
EC Number: 215-589-1、626-402-1
Nikkaji: J47.473H

Properties

Computed structural properties

XLogP: 1.9
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: -20 °C · -20 °C (lit.)
Boiling point: 169 · 169-170 °C/768 mmHg (lit.)
Density: 0.912 g/mL · 0.912 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.448(lit.)
Flash point: 122 °F · 122 °F
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Chloroform, Dichloromethane
form: Liquid
color: Clear colorless to yellow
InChI: 1S/C8H14O/c1-8(2)6-4-3-5-7(8)9/h3-6H2,1-2H3
InChIKey: KNSPBSQWRKKAPI-UHFFFAOYSA-N
SMILES: CC1(C)CCCCC1=O
FDA UNII: 29 SV6ZY9 · JP29SV6ZY9
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 225 · H225
Precautionary statements: 210 · P210-P403+P235
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Risk Statements: 10 · 10
Safety Statements: 16 · 16
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
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

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 2 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
hazard_class: 3.2
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H225
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Flam. Liq. 3
Precautionary statements: P210-P403+P235

Chemistry & industry

Applications

Uses2,2-Dimethylcyclohexanone may be used in the preparation of 6,6-dimethyl-1-vinylcyclohexene.

General Description2,2-Dimethylcyclohexanone is a sterically hindered ketone. Mg-TiCl4-catalyzed CH2-transfer reaction of 2,2-dimethylcyclohexanone with CH2Cl2 is reported.