CAS 13811-71-7 Diethyl [S-(R*,R*)]-tartrate (HCID 117410)

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Basic information

CAS: 13811-71-7
Standard SMILES: CCOC(=O)[C@@H](O)[C@H](O)C(=O)OCC
InChIKey: YSAVZVORKRDODB-WDSKDSINSA-N
Molecular formula: C8H14O6
Average molar mass: 206.19 g/mol
Monoisotopic mass: 206.07903816

Names & identifiers

Preferred name: Diethyl [S-(R*,R*)]-tartrate
IUPAC: diethyl (2S,3S)-2,3-dihydroxybutanedioate
English name: (2S,3S)(-)-Dihydroxybutane-1,4-dioic acid diethyl ester
Molecular formula: C8H14O6
Molecular weight: 206.19

Names & synonyms

(-)-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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: -0.3
Topological polar surface area: 93.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 7
Heavy atoms: 14
Formal charge: 0
Complexity: 180

Experimental & physicochemical properties

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

Physicochemical properties

Melting point: 17 °C · 17 °C
Boiling point: 162 °C/19 · 162 °C/19 mmHg (lit.)
alpha: -9 · -9 º (neat)
Density: 1.205 g/mL · 1.205 g/mL at 20 °C (lit.)
refractive index: 20 · n20/D 1.446(lit.)
Flash point: 200 °F · 200 °F
storage temp.: 30 °C · Store below +30°C.
solubility: Chloroform (Slightly), Water (Slightly)
form: Viscous Liquid
pka: 11.61 · 11.61±0.20(Predicted)
color: Clear colorless
Specific Gravity: 1.21 · 1.21

Safety & regulation

GHS classification

GHS Classification · 3 items

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.

Hazard information

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

Hazard Classes and CategoriesNot Classified

Regulatory information

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

Safety data

PPE: Eyeshields, Gloves
wgk: 3
hs_code: 29181300
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07

Chemistry & industry

Applications · 1 item

UsesDiethyl 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.