3-Oxocyclopentanecarboxylic acid

HCID 227798CAS 98-78-2

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Grundinformationen

Standard-SMILES: O=C1CCC(C(=O)O)C1
InChIKey: RDSNBKRWKBMPOP-UHFFFAOYSA-N
Summenformel: C6H8O3
Durchschnittliche Molmasse: 128,13 g/mol
Monoisotopische Masse: 128,04734412

Überblick

3-oxocyclopentanecarboxylic acid is an alicyclic ketone that is oxocyclopentanone substituted at position 3 by a carboxy group. It is a 4-oxo monocarboxylic acid and an alicyclic ketone. It is a conjugate acid of a 3-oxocyclopentanecarboxylate.

Namen und Bezeichner

Bevorzugter Name: 3-Oxocyclopentanecarboxylic acid
IUPAC: 3-oxocyclopentane-1-carboxylic acid
Englischer Name: 3-Oxocyclopentanecarboxylic acid
Summenformel: C6H8O3
Molmasse: 128.13

Namen und Synonyme

3-Oxocyclopentanecarboxylic acid98-78-2cyclopentanone-3-carboxylic acid3-ketocyclopentanecarboxylic acidCHEBI:71213DTXSID90281043RefChem:95238DTXCID502321973-oxocyclopentane-1-carboxylic acid3-oxo-cyclopentane-carboxylic acid3-Oxo-1-cyclopentanecarboxylic acidCyclopentanecarboxylic acid, 3-oxo-

Weitere Namen anzeigen

3-Oxocyclopentanecar1-Carboxy-3-oxocyclopentane3-Oxocyclopentanecarboxyl...3-OxocyclopentanecarboxylicAcid>Cyclopentanecarboxylicacid, 3-oxo-3-Oxocyclopentanecarboxylic acid?New

MFCD013201733-Oxo cyclopentane 1-carboxylic acid3-CARBOXYCYCLOPENTANONENSC-19869NSC19869(S)-3-Oxo-cyclopentanecarboxylic acid3-oxo-cyclopentanecarboxylic acid(1R)-3-Oxocyclopentanecarboxylic acid

Datenbank-Bezeichner

CAS: 98-78-2
PubChem CID: 227798
DTXSID: DTXSID90281043
ChEMBL: CHEMBL5853348
ChEBI: CHEBI:71213
UNII: XPB4E2AGY5
EC Number: 692-136-8
Nikkaji: J993.213E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,4
Polarare Oberfläche (TPSA): 54,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 150

Physikochemische Eigenschaften

Schmelzpunkt: 59 · 59-62 °C (lit.)
Siedepunkt: 150 °C/1.5mmHg · 150°C/1.5mmHg(lit.)
Dichte: 1.314 · 1.314±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: powder to crystal
pka: 4.62 · 4.62±0.20(Predicted)
Farbe: White to Almost white
InChI: InChI=1S/C6H8O3/c7-5-2-1-4(3-5)6(8)9/h4H,1-3H2,(H,8,9)
InChIKey: RDSNBKRWKBMPOP-UHFFFAOYSA-N
SMILES: C1(C(O)=O)CCC(=O)C1
CAS Datenbank: 98 · 98-78-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 87.5% (28 of 32) of all reports.

Warning

H315 (12.5%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 32 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.