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(+)-Di-P-Toluoyl-D-Tartaric Acid
CAS: 32634-68-7 | C20H18O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32634-68-7
Molecular Formula:
C20H18O8
Molecular Mass:
386.36 g/mol
Names and Synonyms:
(+)-Di-P-Toluoyl-D-Tartaric Acid
Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2S,3S)-
Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, [S-(R*,R*)]-
Tartaric acid, di-p-toluate, (+)-
p-Toluic acid, diester with D-tartaric acid
(2S,3S)-2,3-Bis[(4-methylbenzoyl)oxy]butanedioic acid
(+)-Di-O-p-toluoyl-D-tartaric acid
(+)-O,O-Di-p-toluoyltartaric acid
(+)-Di-p-toluoyltartaric acid
Di-p-toluoyl-l-tartaric acid
(+)-Di-O,O′-p-toluoyltartaric acid
(+)-Bis-O,O′-(4-toluoyl)-D-tartrate
Di-p-toluoyl-D-tartaric acid
(2S,3S)-(+)-Di-p-toluoyltartaric acid
D-Di-O,O′-p-toluyltartaric acid
(+)-Ditoluoyltartaric acid
(+)-Di-p-toluoyl-D-tartaric acid
(S,S)-O,O′-Di-p-toluoyltartaric acid
NSC 97592
D-Bis(O-4-methylbenzoyl)tartaric acid
(+)-Di-O-(p-toluoyl)tartaric acid
(+)-Di-O,O′-p-toluyltartaric acid
D-Di-p-toluoyltartaric acid
(2S,3S)-2,3-Bis[(4-methylbenzoyl)oxy]succinic acid
(+)-O,O′-Di-p-toluoyl-D-tartaric acid
Identifiers:
SMILES:
Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChI:
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
Key Properties
Melting Point
162-163 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 386.36 g/mol | CAS Common Chemistry |
| 386.3560000000001 g/mol | RDKit | |
| 386.10016753599996 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C(=O)O)C(OC(=O)C1=CC=C(C=C1)C)C(=O)O)C2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | 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 | CAS Common Chemistry |
| InChI Key | InChIKey=CMIBUZBMZCBCAT-HOTGVXAUSA-N | CAS Common Chemistry |
| Melting Point | 162-163 °C | CAS Common Chemistry |
| Name | (+)-Di-p-toluoyl-D-tartaric acid | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 127.2 Ų | RDKit |
| LogP | 2.2236400000000005 | RDKit |
| Molar Refractivity | 96.03660000000005 | RDKit |
