Dimethyl 3-oxoglutarate (HCID 74591)

Überblick

Dimethyl 3-oxopentanedioate is an oxo carboxylic acid.

Namen und Bezeichner

Bevorzugter Name: Dimethyl 3-oxoglutarate
IUPAC: dimethyl 3-oxopentanedioate
Lokaler Name: Dimethyl-3-oxoglutarat
Englischer Name: Dimethyl 1,3-acetonedicarboxylate
Summenformel: C7H10O5
Molmasse: 174.15

Namen und Synonyme

1830-54-2Dimethyl 3-oxopentanedioateDimethyl 3-oxoglutaratePentanedioic acid, 3-oxo-, dimethyl ester1,5-dimethyl 3-oxopentanedioateDimethyl acetonedicarboxylatePentanedioic acid, 3-oxo-, 1,5-dimethyl esterDimethyl-3-oxoglutarateDimethyl beta-oxoglutarateGlutaric acid, 3-oxo-, dimethyl esterAcetone dicarboxylic acid, dimethyl esterPVX284APC6

Weitere Namen anzeigen

DIMETHYL ACETONE-1,3-DICARBOXYLATE3-OXOGLUTARIC ACID DIMETHYL ESTERDiMethyl 1Dimethyl 1,3-acetone3-acetonedicarboxylateDIMETHYL 3-OXOLUTARATEDimethyl-3-oxoglutaratMethyl-3-oxopentandioat

NSC 4677NSC-4677EINECS 217-385-8AI3-05633DTXSID5062007EC 217-385-83-OXO-PENTANEDIOIC ACIDO,DIMETHYL ESTERDimethyl betaoxoglutarate

Datenbank-Bezeichner

CAS: 1830-54-2
PubChem CID: 74591
DTXSID: DTXSID5062007
ChEBI: CHEBI:173797
UNII: PVX284APC6
EC Number: 217-385-8
Nikkaji: J26.315J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0
Polarare Oberfläche (TPSA): 69,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 6
Schwere Atome: 12
Formalladung: 0
Komplexität: 176

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Esters, Other

Physical DescriptionLight yellow liquid; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 16 · 16-17°C
Siedepunkt: 237 · 237-241 °C/760 mmHg (lit.)
Dichte: 1.206 g/mL · 1.206 g/mL at 20 °C (lit.)
Brechungsindex: 20 · n20/D 1.444(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Sparingly), Ethyl Acetate (Slightly), Methanol (Slightly)
Aggregatzustand: Liquid
pka: 9.06 · 9.06±0.50(Predicted)
Farbe: Clear colorless to light yellow
Wasserlöslichkeit: 120 g/L · approx. 120 g/L (20 ºC)
BRN: 1366042 · 1366042
InChI: 1S/C7H10O5/c1-11-6(9)3-5(8)4-7(10)12-2/h3-4H2,1-2H3
InChIKey: RNJOKCPFLQMDEC-UHFFFAOYSA-N
SMILES: COC(=O)CC(=O)CC(=O)OC
CAS Datenbank: 1830 · 1830-54-2(CAS DataBase Reference)
NIST chemische Informationen: 3 · Pentanedioic acid, 3-oxo-, dimethyl ester(1830-54-2)
EPA chemische Informationen: 3 · Pentanedioic acid, 3-oxo-, dimethyl ester (1830-54-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 3% (2 of 67) of reports.

Warning

H317 (97%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 67 reports by companies from 6 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Pentanedioic acid, 3-oxo-, dimethyl ester

Status: Active Update: 17-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23558

Dimethyl-3-oxoglutarate: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 Eintrag

May cause skin sensitization; [ECHA REACH Registrations] An eye irritant; May cause skin sensitization; [Sigma-Aldrich MSDS] See Glutaric acid. Search for (1830-54-2[EC/RN Number]) AND (allergic OR dermatitis OR sensitizer OR sensitization): no results; [PubMed]

Hazard Classes and CategoriesSkin Sens. 1 (97%)

Toxikologische Informationen

Adverse EffectsSkin Sensitizer - An agent that can induce an allergic reaction in the skin.

Sicherheitsdaten

wgk: 1
tsca: TSCA listed
hs_code: 29183000
risk_code: 43
hazard_code: Xi
hazard_note: Irritant
safety_code: 36/37
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Skin Sens. 1

Chemie und Industrie

Verwendung und Herstellung

UsesUsed as an intermediate; [ECHA REACH Registrations]

General Manufacturing InformationPentanedioic acid, 3-oxo-, 1,5-dimethyl ester: ACTIVE

Anwendungen

VerwendenDimethyl 1,3-acetonedicarboxylate is used as intermediate for the syntheses of organic chemicals. Product Data Sheet

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