4-Oxocyclohexanecarboxylic acid

HCID 192730

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Grundinformationen

CAS: 874-61-3
Standard-SMILES: O=C1CCC(C(=O)O)CC1
InChIKey: OWLXUYGCLDGHJJ-UHFFFAOYSA-N
Summenformel: C7H10O3
Durchschnittliche Molmasse: 142,15 g/mol
Monoisotopische Masse: 142,06299418

Überblick

4-oxocyclohexanecarboxylic acid is a 5-oxo monocarboxylic acid that is cyclohexanone in which one of the hydrogens at position 4 is substituted by a carboxylic acid group. It is a member of cyclohexanones and a 5-oxo monocarboxylic acid. It is functionally related to a cyclohexanone and a cyclohexanecarboxylic acid. It is a conjugate acid of a 4-oxocyclohexanecarboxylate.

Namen und Bezeichner

Bevorzugter Name: 4-Oxocyclohexanecarboxylic acid
IUPAC: 4-oxocyclohexane-1-carboxylic acid
Englischer Name: 4-Oxocyclohexanecarboxylic acid
Summenformel: C7H10O3
Molmasse: 142.15

Namen und Synonyme

4-Oxocyclohexanecarboxylic acid874-61-34-Ketocyclohexanecarboxylic acidCyclohexanecarboxylic acid, 4-oxo-4-Oxo-chcaCHEBI:1921DTXSID80236325RefChem:100275DTXCID80158816677-204-7MFCD00102035cyclohexanone-4-carboxylic acid

Weitere Namen anzeigen

4-oxocyclohexane-1-carboxylic acidAKOS 90408AKOS BB-9760ASINEX-REAG BAS 135169794-Oxocyclohexanecarboxylic4-Ketocyclohexylcarboxylic acid4-OXYCYCLOHEXANE CARBOXYLIC ACID

SCHEMBL61261-cyclohexanone-4-carboxylic acid4-Oxocyclohexanecarboxylic acid, 97%EN300-886244-Carboxycyclohexanone4-oxocyclohexane carboxylic acid4-oxocyclohexanecarboxylicacid4-Oxo-cyclohexanecarboxylic acid

Datenbank-Bezeichner

CAS: 874-61-3
PubChem CID: 192730
DTXSID: DTXSID80236325
ChEBI: CHEBI:1921
EC Number: 677-204-7
Nikkaji: J2.748.202C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,1
Polarare Oberfläche (TPSA): 54,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 152

Physikochemische Eigenschaften

Schmelzpunkt: 65 · 65-71℃
Siedepunkt: 210 °C · 210 °C(Press: 25 Torr)
Dichte: 1.233 · 1.233±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: DMSO, Methanol
Aggregatzustand: Solid
pka: 4.43 · 4.43±0.20(Predicted)
Farbe: Off-White
InChI: InChI=1S/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)
InChIKey: OWLXUYGCLDGHJJ-UHFFFAOYSA-N
SMILES: C1(C(O)=O)CCC(=O)CC1
CAS Datenbank: 874 · 874-61-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (83.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (83.3%)

Sicherheitsdaten

wgk: 3
hs_code: 2918300090
risk_code: 22-41
hazard_code: Xi,Xn
safety_code: 26-39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1

Chemie und Industrie

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Ergänzende Hinweise

DefinitionChEBI: A 5-oxo monocarboxylic acid that is cyclohexanone in which one of the hydrogens at position 4 is substituted by a carboxylic acid group.