Diethyl-3-hydroxyglutarat

Diethyl 3-hydroxyglutarate

HCID 96259CAS 32328-03-3

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Grundinformationen

Standard-SMILES: CCOC(=O)CC(O)CC(=O)OCC
InChIKey: OLLQYIBTJXUEEX-UHFFFAOYSA-N
Summenformel: C9H16O5
Durchschnittliche Molmasse: 204,22 g/mol
Monoisotopische Masse: 204,09977361

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: Diethyl 3-hydroxyglutarate
IUPAC: diethyl 3-hydroxypentanedioate
Lokaler Name: Diethyl-3-hydroxyglutarat
Englischer Name: Diethyl 3-hydroxyglutarate
Summenformel: C9H16O5
Molmasse: 204.22

Namen und Synonyme

Diethyl 3-hydroxyglutarate32328-03-3DTXSID10186061RefChem:587146DTXCID20108552250-992-6Diethyl 3-hydroxypentanedioateDiethyl-3-Hydroxyglutarate3-Hydroxyglutaric Acid Diethyl EsterMFCD00009202Pentanedioic acid, 3-hydroxy-, diethyl esterSCHEMBL1258369

Weitere Namen anzeigen

Einecs 250-992-6Diethyl 3-hydroxygluDiethyl-3-hdroxyglutarateLevocarnitine Impurity 63Phenyl Acetate Impurity 62Diethyl3-Hydroxyglutarate>iethyl3-hydroxypentanedioateDIETHYL-BETA-HYDROXYGLUTARATEDiethyl 3-hydroxyglutarate 95%

Diethyl- .beta.-hydroxyglutarateNSC62681NSC 62681NSC-62681D3196H10819EN300-1588681Diethyl3-hydroxyglutarate

Datenbank-Bezeichner

CAS: 32328-03-3
PubChem CID: 96259
DTXSID: DTXSID10186061
EC Number: 250-992-6
Nikkaji: J236.701G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0
Polarare Oberfläche (TPSA): 72,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 8
Schwere Atome: 14
Formalladung: 0
Komplexität: 170

Physikochemische Eigenschaften

Siedepunkt: 156 · 156-157 °C/23 mmHg (lit.)
Dichte: 1.103 g/mL · 1.103 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.439(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: clear liquid
pka: 13.6 · 13.60±0.20(Predicted)
Farbe: Colorless to Light yellow
BRN: 1709448 · 1709448
InChI: InChI=1S/C9H16O5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h7,10H,3-6H2,1-2H3
InChIKey: OLLQYIBTJXUEEX-UHFFFAOYSA-N
SMILES: C(OCC)(=O)CC(O)CC(OCC)=O
CAS Datenbank: 32328 · 32328-03-3(CAS DataBase Reference)
NIST chemische Informationen: 3 · Diethyl 3-hydroxyglutarate(32328-03-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): 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 2 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 Irrit. 2 (50%)

Sicherheitsdaten

wgk: 3
hs_code: 29181990
safety_code: 23-24/25
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenDiethyl 3-hydroxyglutarate (D3HG) is an important organic compound or pharmaceutical intermediate ingredient. It has antihypercholesterolaemic properties. D3HG can be hydrolysed enzymatically to produce the major enantiomer pure mono ester (3S)-4-carbamoyl-3-hydroxybutanoate ethyl ester.