[S(R,R)]-2,3-Bis[(4-methylbenzoyl)oxy]bernsteinsure

Ditoluoyltartaric acid, (+)-

HCID 263211

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Grundinformationen

CAS: 32634-68-7
Standard-SMILES: Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIKey: CMIBUZBMZCBCAT-HOTGVXAUSA-N
Summenformel: C20H18O8
Durchschnittliche Molmasse: 386,4 g/mol
Monoisotopische Masse: 386,10016754

Namen und Bezeichner

Bevorzugter Name: Ditoluoyltartaric acid, (+)-
IUPAC: (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
Lokaler Name: [S(R*,R*)]-2,3-Bis[(4-methylbenzoyl)oxy]bernsteinsure
Englischer Name: 2,3-Di-O-para-toluoyl-D-tartaric acid
Summenformel: C20H18O8
Molmasse: 386.35

Namen und Synonyme

Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2S,3S)-Ditoluoyltartaric acid, (+)-(+)-ditoluoyltartaric acid4480MA5QIPEINECS 251-132-2NSC 97592NSC-97592(+)-Di-O-p-toluoyl-D-tartaric acidButanedioic acid, 2,3-bis((4-methylbenzoyl)oxy)-, (2S,3S)-DTXSID80885539(+)-di-(p-toluoyl)-d-tartaric acid[S(R*,R*)]-2,3-bis[(4-methylbenzoyl)oxy]succinic acid

Weitere Namen anzeigen

D-DTTADI-P-TOLUOYL-D-TARTARIC ACIDD-PTTA(+)-Di-p-toluoyl-D-tartaric Acid(+)-DTTADi-p-Toluoyl-D-tartaricRivastigMine Related CoMpound AO,O'-DI-P-TOLUOYL-D-TARTARIC ACID(+)-O,O'-DI-P-TOLUOYL-D-TARTARIC ACID2,3-Di-O-para-toluoy

D-DI-O,O'-P-TOLUYLTARTARIC ACIDD-BIS(O-4-METHYLBENZOYL)TARTARIC ACIDO,O'-DI-P-TOLUOYL-D-TARTARIC ACID, (+)-(S(R*,R*))-2,3-Bis((4-methylbenzoyl)oxy)succinic acidRefChem:589850Ditoluoyltartaric acid, (+)(+)2,3DiptoluoylDtartaric acidDTXCID701024907

Datenbank-Bezeichner

CAS: 32634-68-7
PubChem CID: 263211
DTXSID: DTXSID80885539
ChEMBL: CHEMBL1490343
UNII: 4480MA5QIP
EC Number: 251-132-2
Nikkaji: J208.350G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,3
Polarare Oberfläche (TPSA): 127 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 8
Frei drehbare Bindungen: 9
Schwere Atome: 28
Formalladung: 0
Komplexität: 533

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Organic Acids

Physical DescriptionWhite powder; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 169 · 169-171 °C(lit.)
Siedepunkt: 432.57 °C · 432.57°C (rough estimate)
Dichte: 1.3084 · 1.3084 (rough estimate)
Dampfdruck: 0 Pa · 0Pa at 25℃
Brechungsindex: 139 ° · 139 ° (C=1, EtOH)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: DMSO (Slightly), Ethanol (Sparingly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 1.46 · 1.46±0.25(Predicted)
Farbe: White to Off-White
Wasserlöslichkeit: 112.55 mg/L · 112.55mg/L at 25℃
BRN: 3225584 · 3225584
InChI: 1S/C20H18O8/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15-,16-/m0/s1
InChIKey: CMIBUZBMZCBCAT-HOTGVXAUSA-N
SMILES: Cc1ccc(cc1)C(=O)O[C@@H]([C@H](OC(=O)c2ccc(C)cc2)C(O)=O)C(O)=O
LogP: 2.97 at · 2.97 at 25℃
CAS Datenbank: 32634 · 32634-68-7(CAS DataBase Reference)
NIST chemische Informationen: -4 · (+)-Di-o-4-toluoyl-d-tartaric acid(32634-68-7)
EPA chemische Informationen: 2 · Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2S,3S)- (32634-68-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 76.8% (43 of 56) of all reports.

Warning

H317 (10.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 56 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.