1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl ester

HCID 94866CAS 6289-46-9

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: COC(=O)C1CC(=O)C(C(=O)OC)CC1=O
InChIKey: MHKKFFHWMKEBDW-UHFFFAOYSA-N
Summenformel: C10H12O6
Durchschnittliche Molmasse: 228,2 g/mol
Monoisotopische Masse: 228,0633881

Namen und Bezeichner

Bevorzugter Name: 1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl ester
IUPAC: dimethyl 2,5-dioxocyclohexane-1,4-dicarboxylate
Englischer Name: 2,5-dioxo-1,4-cyclohexanedicarboxylic acid dimethyl ester
Summenformel: C10H12O6
Molmasse: 228.2

Namen und Synonyme

Dimethyl 2,5-dioxocyclohexane-1,4-dicarboxylateDimethyl succinylsuccinateSuccinosuccinic acid, dimethyl esterDTXSID3027617NSC 5670Dimethyl 2,5-dioxo-1,4-cyclohexanedicarboxylateEINECS 228-528-9NSC 122567AI3-14663DTXCID0076171,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, dimethyl esterEC 228-528-9

Weitere Namen anzeigen

DMSSdimethyl succinosuccinateDIMETHYL SUCCINYLOSUCCINATE2,5-dioxo-1,4-cyclohDimethyl succinate succinateDiMethyl succinylo succinate, 99+%Succinosuccinic acid dimethyl esterSuccinylsuccinic acid dimethyl ester

1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl esterRefChem:416587228-528-9InChI=1/C10H12O6/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h11-12H,3-4H2,1-2H3XZBODPPGVQZFEG-UHFFFAOYSA-6289-46-9Dimethyl 1,4-cyclohexanedione-2,5-dicarboxylateMFCD00001607

Datenbank-Bezeichner

CAS: 6289-46-9
PubChem CID: 94866
DTXSID: DTXSID3027617
ChEMBL: CHEMBL3185753
EC Number: 228-528-9
Nikkaji: J160.439B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,4
Polarare Oberfläche (TPSA): 86,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 4
Schwere Atome: 16
Formalladung: 0
Komplexität: 311

Experimentelle und physikochemische Eigenschaften

Physical DescriptionCBI

Physikochemische Eigenschaften

Schmelzpunkt: 154 · 154-157 °C
Siedepunkt: 330 °C · 330°C (rough estimate)
Dichte: 1.3792 · 1.3792 (rough estimate)
Dampfdruck: 0 · 0-0.002Pa at 20-50℃
Brechungsindex: 1.6 · 1.6000 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: Fine Crystalline Powder
pka: 9.04 · 9.04±0.40(Predicted)
Farbe: White to light yellow-green
Wasserlöslichkeit: 0.0016 g/L · Soluble in water 0.0016 g/L.
InChI: InChI=1S/C10H12O6/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h5-6H,3-4H2,1-2H3
InChIKey: MHKKFFHWMKEBDW-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)CC(=O)C(C(OC)=O)CC1=O
LogP: 2.49 at · 2.49 at 23℃ and pH7
CAS Datenbank: 6289 · 6289-46-9(CAS DataBase Reference)
EPA chemische Informationen: 1 · 1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl ester (6289-46-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

This chemical does not meet GHS hazard criteria for 94.6% (106 of 112) of all reports.

Not Classified

Aggregated GHS information provided per 112 reports by companies from 2 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: 1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, dimethyl ester

1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 13-06-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/1907

Hazard Classes and CategoriesNot Classified

Sicherheitsdaten

wgk: 1
tsca: TSCA listed
hs_code: 29145090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26-24/25

Chemie und Industrie

Verwendung und Herstellung

U.S. Production2023: <50,000 lb

Consumer UsesPigment

Industry UsesPigment

General Manufacturing Information · 2 Einträge

Synthetic Dye and Pigment Manufacturing

1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl ester: ACTIVE

Anwendungen · 1 Eintrag

VerwendenDimethyl 1,4-cyclohexanedione-2,5-dicarboxylate is used in the production of pigments such as pigment red 122 and pigment violet 19. It also can react with 2,4-diamino-phenol to get 2,5-bis-(3-amino-4-hydroxy-phenylamino)-cyclohexa-1,4-diene-1,4-dicarboxylic acid dimethyl ester.