4-Oxoadamantane-1-carboxylic acid

HCID 2842515

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Grundinformationen

CAS: 56674-87-4
Standard-SMILES: O=C1C2CC3CC1CC(C(=O)O)(C3)C2
InChIKey: VFNJWHFPIRNNRQ-UHFFFAOYSA-N
Summenformel: C11H14O3
Durchschnittliche Molmasse: 194,23 g/mol
Monoisotopische Masse: 194,09429431

Namen und Bezeichner

Bevorzugter Name: 4-Oxoadamantane-1-carboxylic acid
IUPAC: 4-oxoadamantane-1-carboxylic acid
Englischer Name: 2-Adamantone-5-carboxylic acid
Summenformel: C11H14O3
Molmasse: 194.23

Namen und Synonyme

4-Oxoadamantane-1-carboxylic acid56674-87-4DTXSID80385706RefChem:100272DTXCID90336729689-257-3VFNJWHFPIRNNRQ-UHFFFAOYSA-N2-Adamantone-5-carboxylic acid4-OXO-1-ADAMANTANECARBOXYLIC ACID2-Adamantanone-5-carboxylic acidMFCD01825769tricyclo[3.3.1.1~3,7~]decane-1-carboxylic acid, 4-oxo-

Weitere Namen anzeigen

AKOS BC-0516Adamantane Impurity 155-Carboxy-2-Adamantanone1-Carboxy-4-oxoadamantane5-Carboxy-2-Adamantannone4-KETO-1-ADAMANTANECARBOXYLIC ACID

ChemDiv3_000437Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 4-oxo-1-carboxy-4-adamantanone1-carboxyadamantan-4-oneOprea1_199202SCHEMBL3289504-Oxoadamantane-1-carboxylicacid4-Oxoadamantan-1-carboxylic acid

Datenbank-Bezeichner

CAS: 56674-87-4
PubChem CID: 2842515
DTXSID: DTXSID80385706
EC Number: 689-257-3

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 54,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 302

Physikochemische Eigenschaften

Schmelzpunkt: 169.5 · 169.5-171.0 °C(Solv: ethyl ether (60-29-7))
Siedepunkt: 367.6 · 367.6±35.0 °C(Predicted)
Dichte: 1.358 · 1.358±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 4.45 · 4.45±0.20(Predicted)
InChI: InChI=1S/C11H14O3/c12-9-7-1-6-2-8(9)5-11(3-6,4-7)10(13)14/h6-8H,1-5H2,(H,13,14)
InChIKey: VFNJWHFPIRNNRQ-UHFFFAOYSA-N
SMILES: C12(C(O)=O)CC3CC(CC(C3=O)C1)C2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (33.3%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.