CAS 10226-30-9 6-Chlorohexan-2-one (HCID 82468)

Names & identifiers

Preferred name: 6-Chlorohexan-2-one
IUPAC: 6-chlorohexan-2-one
English name: 6-Chloro-2-hexanone
Molecular formula: C6H11ClO
Molecular weight: 134.6

Names & synonyms

6-Chloro-2-hexanone6-Chlorohexan-2-one10226-30-92-Hexanone, 6-chloro-EINECS 233-546-5DTXSID50144847RefChem:541922DTXCID1067338233-546-51-Chloro-5-hexanoneMFCD001916254-Chlorobutyl Methyl Ketone

Show more names

Chlorohexanone6-Chloro-2-hexanol6-Chloro-2-Henone1-Chlorohexane-5-one6-Chloro-2-peptanone

1-chlorohexan-5-one1-chloro-hexan-5-one6-chloro-hexan-2-one6-Chloro-2-hexanone, 97%SCHEMBL1115670SCHEMBL9222199ALBB-025821AKOS000121117

Database identifiers

CAS: 10226-30-9
PubChem CID: 82468
DTXSID: DTXSID50144847
EC Number: 233-546-5
Nikkaji: J227.122B

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 4
Heavy atoms: 8
Formal charge: 0
Complexity: 70.9

Physicochemical properties

Boiling point: 85.5 · 85.5-86.5 °C/16 mmHg (lit.)
Density: 1.02 g/mL · 1.02 g/mL at 25 °C (lit.)
vapor pressure: 1.29 · 1.29-1.607hPa at 25℃
refractive index: 20 · n20/D 1.4435(lit.)
Flash point: 195 °F · 195 °F
storage temp.: Freezer
form: Liquid
Specific Gravity: 1.03 · 1.03
color: Clear yellow to brown
Water Solubility: Insoluble in water, soluble in chloroform (chloroform, carbon), n-heptane, ethanol, butanol, etc.
InChI: InChI=1S/C6H11ClO/c1-6(8)4-2-3-5-7/h2-5H2,1H3
InChIKey: CMDIDTNMHQUVPE-UHFFFAOYSA-N
SMILES: CC(=O)CCCCCl
LogP: 1.43 · 1.43-1.492 at 20-25℃
CAS DataBase Reference: 10226 · 10226-30-9(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227-H315-H319-H335
Precautionary statements: 210 · P210-P280-P370+P378-P403+P235-P501-P210e-P261-P280a-P305+P351+P338-P405-P501a
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 37 · 37/39-26-36
RIDADR: 1993 · NA 1993 / PGIII
WGK Germany: 3 · 3
HS Code: 29141990 · 29141990
Storage Class: 10 · 10 - Combustible liquids
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 20 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: 2-Hexanone, 6-chloro-

Status: Active Update: 05-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/17370

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
ridadr: NA 1993 / PGIII
hs_code: 29141990
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 37/39-26-36
Storage Class: 10 - Combustible liquids
Hazard statements: H227-H315-H319-H335
REACH Registrations: Active
Precautionary statements: P210-P280-P370+P378-P403+P235-P501-P210e-P261-P280a-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses6-Chloro-2-hexanone in the synthesis of the keto analogs began with 6-chloro-2-hexanone. Substituted 7-(oxoalkyl)theophyllines were synthesized by alkylation of the respective theophyllines with 6-chloro-2-hexanone.