CAS 2816-57-1 2,6-Dimethylcyclohexanone (HCID 17780)

Overview

2,6-dimethylcyclohexanone is an organic molecular entity.

Names & identifiers

Preferred name: 2,6-Dimethylcyclohexanone
IUPAC: 2,6-dimethylcyclohexan-1-one
English name: 2,5-Dimethylcyclohexanone
Molecular formula: C8H14O
Molecular weight: 126.2

Names & synonyms

2,6-DIMETHYLCYCLOHEXANONE2816-57-12,6-Dimethylcyclohexan-1-oneCyclohexanone, 2,6-dimethyl-EINECS 220-570-6NSC 52912,6-Dimethylcyclohexanone cis + trans2,6-Dimethylcyclohexanone,c&tDTXSID30863029RefChem:83314DTXCID80811712Cyclohexanone, 2,6-dimethyl-(8CI)

Show more names

2,6-dimethylcyclohexanon2,5-Dimethylcyclohexanone2,6-Dimethyl-1-cyclohexanone2,6-Dimethylcyclohexanone 2,6-Dimethylcyclohexanone cis + trans2,6-Dimethylcyclohexanone (cis/trans-mixture)

Cyclohexanone, 2,6-dimethyl-(8CI)(9CI)220-570-6AILVYPLQKCQNJC-UHFFFAOYSA-N2,6-dimethyl cyclohexanoneMFCD00001637NSC52912,6-dimethyl-cyclohexanoneNSC-5291

Database identifiers

CAS: 2816-57-1
PubChem CID: 17780
DTXSID: DTXSID30863029
ChEBI: CHEBI:234093
EC Number: 220-570-6
Nikkaji: J46.525I

Properties

Computed structural properties

XLogP: 2.1
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: 106

Physicochemical properties

Melting point: 9.25 °C · 9.25°C (estimate)
Boiling point: 174 · 174-176 °C(lit.)
Density: 0.925 g/mL · 0.925 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.447(lit.)
Flash point: 124 °F · 124 °F
storage temp.: Flammables area
form: clear liquid
color: Colorless to Light yellow
BRN: 1099000 · 1099000
InChI: 1S/C8H14O/c1-6-4-3-5-7(2)8(6)9/h6-7H,3-5H2,1-2H3
InChIKey: AILVYPLQKCQNJC-UHFFFAOYSA-N
SMILES: CC1CCCC(C)C1=O
CAS DataBase Reference: 2816 · 2816-57-1(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 226 · H226
Precautionary statements: 241 · P241-P280a-P501a-P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501
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 · 3
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 56 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
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226
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: P241-P280a-P501a-P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501

Chemistry & industry

Applications · 2 items

Uses2,6-Dimethylcyclohexanone was used in tetraoxane synthesis and in evaluation of their anti-malarial activity.

General Description2,6-Dimethylcyclohexanone, mixture of isomers is a clear, light yellow liquid. The adsorption of traces of 2,6-dimethylcyclohexanone, a volatile organic compound, from liquid toluene was studied. cis- and trans-isomers of 2,6-Dimethylcyclohexanonereacts with hydroxylamine hydrochloride and potassium hydroxide in methanol solution gives cis- and trans-dimethylcyclohexanone oxime .