2-Chloro-3-oxopentyl acetate

HCID 114447CAS 13051-49-5

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Basic information

Standard SMILES: CC(=O)OCCC(Cl)C(C)=O
InChIKey: LQKQGYIKTRJVJF-UHFFFAOYSA-N
Molecular formula: C7H11ClO3
Average molar mass: 178.61 g/mol
Monoisotopic mass: 178.03967189

Names & identifiers

Preferred name: 2-Chloro-3-oxopentyl acetate
IUPAC: (3-chloro-4-oxopentyl) acetate
English name: 2-chloro-3-oxopentyl acetate
Molecular formula: C7H11ClO3
Molecular weight: 178.61

Names & synonyms

5-(Acetyloxy)-3-chloro-2-pentanone2-Chloro-3-oxopentyl acetate2-pentanone, 5-(acetyloxy)-3-chloro-RefChem:468738235-930-813051-49-53-chloro-4-oxopentyl acetate5-Acetoxy-3-chloro-2-pentanone(3-chloro-4-oxopentyl) acetate5-Acetoxy-3-chloropentan-2-oneMFCD000688213-Chloro-5-hydroxy-2-pentanon acetate

Show more names

2-Chlor-3-oxopentylacetatThiamine Nitrate Impurity 983-ACETO-3-CHLORO-PROPYL ACETATE5-(acetyloxy)-3-chloro-2-pentanon

3-Chloro-5-hydroxy-2-pentanone acetateBRN 0971207EINECS 235-930-8AI3-346402-Pentanone, 3-chloro-5-hydroxy-, acetate3-Chloro-3-acetopropyl Acetate3-Chloro-5-acetoxy-2-pentanone2-Pentanone,5-(acetyloxy)-3-chloro-

Database identifiers

CAS: 13051-49-5
PubChem CID: 114447
DTXSID: DTXSID10926767
EC Number: 235-930-8
Nikkaji: J69.493B

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 11
Formal charge: 0
Complexity: 156

Physicochemical properties

Boiling point: 233 ℃ · 233℃
Density: 1.141 · 1.141
Flash point: 95 ℃ · 95℃
storage temp.: Refrigerator, under inert atmosphere
solubility: Chloroform, Dichloromethane, Ethyl Acetate, Methanol
form: Oil
color: Pale Yellow
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H290 (100%): May be corrosive to metals [Warning Corrosive to Metals]

P234, P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.