Diethyl-[S-(R,R)]-tartrat

Diethyl [S-(R*,R*)]-tartrate

HCID 117410CAS 13811-71-7

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Grundinformationen

Standard-SMILES: CCOC(=O)[C@@H](O)[C@H](O)C(=O)OCC
InChIKey: YSAVZVORKRDODB-WDSKDSINSA-N
Summenformel: C8H14O6
Durchschnittliche Molmasse: 206,19 g/mol
Monoisotopische Masse: 206,07903816

Namen und Bezeichner

Bevorzugter Name: Diethyl [S-(R*,R*)]-tartrate
IUPAC: diethyl (2S,3S)-2,3-dihydroxybutanedioate
Lokaler Name: Diethyl-[S-(R*,R*)]-tartrat
Englischer Name: (2S,3S)(-)-Dihydroxybutane-1,4-dioic acid diethyl ester
Summenformel: C8H14O6
Molmasse: 206.19

Namen und Synonyme

(-)-diethyl tartrateDiethyl (S-(R*,R*))-tartrateEINECS 237-458-8Diethyl [S-(R*,R*)]-tartrateRefChem:587040237-458-813811-71-7(2S,3S)-Diethyl 2,3-dihydroxysuccinateDiethyl D-(-)-Tartrate(-)-Diethyl D-tartratediethyl D-tartratediethyl (2S,3S)-2,3-dihydroxybutanedioate

Weitere Namen anzeigen

DETD-DETD-tartrateETHYL TARTRATED(-)diethyl tartarate(2R,3R)-diethyl 2,3-dihydroxysuccinate(2S,3S)(-)-Dihydroxybutane-1,4-dioic acid diethyl

D-(-)-Tartaric acid diethyl esterMFCD00064451diethyl (D)-tartrate(-)-DIETHYL-D-TARTRATEdiethyl (s,s)-tartrate(S,S)-diethyl tartratediethyl (-)-d-tartrateSCHEMBL112149

Datenbank-Bezeichner

CAS: 13811-71-7、57968-71-5
PubChem CID: 117410
UNII: 3HB9XL6BGJ
EC Number: 237-458-8
Nikkaji: J43.450G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,3
Polarare Oberfläche (TPSA): 93,1 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 7
Schwere Atome: 14
Formalladung: 0
Komplexität: 180

Experimentelle und physikochemische Eigenschaften

Collision Cross Section153.6 Å² [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID6058689]

Physikochemische Eigenschaften

Schmelzpunkt: 17 °C · 17 °C
Siedepunkt: 162 °C/19 · 162 °C/19 mmHg (lit.)
Dichte: 1.205 g/mL · 1.205 g/mL at 20 °C (lit.)
Brechungsindex: 20 · n20/D 1.446(lit.)
Flammpunkt: 200 °F · 200 °F
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: Chloroform (Slightly), Water (Slightly)
Aggregatzustand: Viscous Liquid
pka: 11.61 · 11.61±0.20(Predicted)
Farbe: Clear colorless
Wichte: 1.21 · 1.21
Wasserlöslichkeit: insoluble
Merck: 14 · 14,3855
BRN: 1727143 · 1727143
InChI: 1S/C8H14O6/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5-6,9-10H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKey: YSAVZVORKRDODB-WDSKDSINSA-N
SMILES: CCOC(=O)[C@@H](O)[C@H](O)C(=O)OCC
CAS Datenbank: 13811 · 13811-71-7(CAS DataBase Reference)
NIST chemische Informationen: 2 · Butanedioic acid, 2,3-dihydroxy-, diethyl ester, [S-(R*,R*)]-(13811-71-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

This chemical does not meet GHS hazard criteria for 95.8% (46 of 48) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 46 of 48 companies (only 4.2% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 48 reports by companies from 3 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 46 of 48 reports by companies.；There are 2 notifications provided by 2 of 48 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 29-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/17261

Hazard Classes and CategoriesNot Classified

Regulatorische Informationen

Regulatory InformationStatus: Active Update: 29-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/17261

Sicherheitsdaten

wgk: 3
hs_code: 29181300
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25-36-26
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenDiethyl D(-)-tartrate is mainly used in chiral pharmaceuticals, chiral intermediates and chiral catalysts. It can be used with titanium in enolic asymmetric epoxidization. The compound d-alpha-tocopherol is the principal compound present in natural vitamin E sources. At present, d-alpha-tocopherol and other tocopherol derivatives are used in pharmaceuticals, foods and animal feeds. It is used as a food additive.