CAS 27514-08-5 N-(4-Oxocyclohexyl)acetamide (HCID 538565)

Names & identifiers

Preferred name: N-(4-Oxocyclohexyl)acetamide
IUPAC: N-(4-oxocyclohexyl)acetamide
English name: N-(4-Oxocyclohexyl)acetamide
Molecular formula: C8H13NO2
Molecular weight: 155.19

Names & synonyms

N-(4-Oxocyclohexyl)acetamide4-AcetamidocyclohexanoneEC 608-106-4DTXSID40337089RefChem:827879DTXCID30288177608-106-427514-08-54-acetamido-cyclohexanone4-n-acetyl-amino-cyclohexanoneAcetamide, N-(4-oxocyclohexyl)-N-(4-oxocyclohexyl) acetamide

Show more names

Carprofen Impurity 13Pramipexole Impurity 78p-Acetamidocyclohexanone4-ACETAMINO CYCLOHEXANONE4-acetamide cyclohexanone4-Acetamidocyclohexanone 97%N-4-acetylaminocyclohexanone4-N-Acetyl-aMinocyclohexanoe

MFCD037034624-acetamido cyclohexanone4-Acetamidocyclohexanone, 97%AKOS0013726624-(Acetylamino)cyclohexanoneEN300-272824-n-acetylamino cyclohexanone4-(Acetylamino)cyclohexanone; 4-Acetamidocyclohexanone

Database identifiers

CAS: 27514-08-5
PubChem CID: 538565
DTXSID: DTXSID40337089
EC Number: 608-106-4
Nikkaji: J604.863C

Properties

Computed structural properties

XLogP: -0.2
Topological polar surface area: 46.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 167

Physicochemical properties

Melting point: 137 °C · 137 °C
Boiling point: 359.1 · 359.1±31.0 °C(Predicted)
Density: 1.07 · 1.07±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
pka: 15.76 · 15.76±0.20(Predicted)
form: Solid
color: Off-white
InChI: InChI=1S/C8H13NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h7H,2-5H2,1H3,(H,9,10)
InChIKey: WZEMYWNHKFIVKE-UHFFFAOYSA-N
SMILES: C(NC1CCC(=O)CC1)(=O)C
CAS DataBase Reference: 27514 · 27514-08-5(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39-37/39
WGK Germany: 3 · 3
HS Code: 29242990 · 29242990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2.1% (1 of 47) of reports.

Warning

H315 (97.9%): 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 47 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 20-04-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19331

Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)

Safety data

wgk: 3
hs_code: 29242990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesN-(4-Oxocyclohexyl)acetamide is a metabolite of (trans-N-(4-nitroxycyclohexyl)acetamide (CAS 137213-91-3). N-(4-Oxocyclohexyl)acetamide has been used as a reactant in the preparation of 2-Pyrimidinecarbonitrile derivatives as falcipain inhibitors and antiparasitic agents.