2-Oxohexanoic Acid

HCID 159664

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Grundinformationen

CAS: 2492-75-3
Standard-SMILES: CCCCC(=O)C(=O)O
InChIKey: XNIHZNNZJHYHLC-UHFFFAOYSA-N
Summenformel: C6H10O3
Durchschnittliche Molmasse: 130,14 g/mol
Monoisotopische Masse: 130,06299418

Überblick

2-oxohexanoic acid is a straight-chain fatty acid consisting of hexanoic acid having an oxo group at position 2. It has a role as a human blood serum metabolite. It is a 2-oxo monocarboxylic acid, a straight-chain fatty acid, a medium-chain fatty acid and an oxo fatty acid. It is functionally related to a hexanoic acid. It is a conjugate acid of a 2-oxohexanoate.

Namen und Bezeichner

Bevorzugter Name: 2-Oxohexanoic Acid
IUPAC: 2-oxohexanoic acid
Englischer Name: 2-oxohexanoic acid
Summenformel: C6H10O3
Molmasse: 130.14

Namen und Synonyme

2-Oxohexanoic acid2492-75-3alpha-Ketocaproic acidCHEBI:17308DTXSID70179631RefChem:477788DTXCID30102122827-761-9Hexanoic acid, 2-oxo-2-ketocaproic acid2-ketohexanoic acid2-keto-n-caproic acid

Weitere Namen anzeigen

2-oxo-hexanoic acidMFCD18827393alpha-ketocaproate2-oxocaproic acid2-oxohexanoic'acid2-oxo-hexanoate2-Oxohexanoicacid2-keto-n-caproate

Datenbank-Bezeichner

CAS: 2492-75-3
PubChem CID: 159664
DTXSID: DTXSID70179631
ChEMBL: CHEMBL3247426
ChEBI: CHEBI:17308
EC Number: 827-761-9
Nikkaji: J206.093K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 54,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 9
Formalladung: 0
Komplexität: 117

Experimentelle und physikochemische Eigenschaften

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106]

Physical DescriptionSolid

Physikochemische Eigenschaften

storage temp.: Refrigerator
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Oil
Farbe: Colourless
InChI: InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)
InChIKey: XNIHZNNZJHYHLC-UHFFFAOYSA-N
SMILES: C(O)(=O)C(=O)CCCC
LogP: 0.35 · 0.350 (est)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (33.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Corr. 1C (33.3%)

Sicherheitsdaten

Alarmwort: Warnung
Gefahrenhinweise: Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H315

Chemie und Industrie

Anwendungen

Verwenden2-Oxohexanoic Acid (cas# 2492-75-3) has been useful in a biological study that investigated the impact of glutathione on wines oxidative stability.