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(+)-Dibenzoyltartaric Acid
CAS: 17026-42-5 | C18H14O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17026-42-5
Molecular Formula:
C18H14O8
Molecular Mass:
358.30 g/mol
Names and Synonyms:
(+)-Dibenzoyltartaric Acid
Butanedioic acid, 2,3-bis(benzoyloxy)-, (2S,3S)-
Tartaric acid, dibenzoate, (+)-
Butanedioic acid, 2,3-bis(benzoyloxy)-, [S-(R*,R*)]-
(2S,3S)-2,3-Bis(benzoyloxy)butanedioic acid
(+)-O,O-Dibenzoyltartaric acid
(2S,3S)-(+)-Dibenzoyltartaric acid
O,O′-Dibenzoyl-(-)-tartaric acid
(+)-Dibenzoyltartaric acid
Dibenzoyl-(-)-tartaric acid
D-(+)-Dibenzoyltartaric acid
Dibenzoyl-D-tartaric acid
D-Dibenzoyltartaric acid
(+)-2,3-Dibenzoyl-D-tartaric acid
(+)-D-Dibenzoyltartaric acid
(S,S)-O,O′-Dibenzoyltartaric acid
(+)-Dibenzoyl-D-tartaric acid
(2S,3S)-(+)-Di-O-benzoyltartaric acid
NSC 97424
(+)-Di-O-benzoyl-D-tartaric acid
O,O′-Dibenzoyl-D-tartaric acid
2,3-Dibenzoyl-D-tartaric acid
(2S,3S)-2,3-Bis(benzoyloxy)succinic acid
(-)-O,O′-Dibenzoyl-(2S,3S)-tartaric acid
D-(+)-Di-O,O-benzoyltartaric acid
O,O′-Dibenzoyl-(2S,3S)-tartaric acid
(+)-(2S,3S)-Dibenzoyltartaric acid
(+)-O,O′-Dibenzoyl-D-tartaric acid
O-Dibenzoyl-D-tartaric acid
Identifiers:
SMILES:
O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChI:
InChI=1S/C18H14O8/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h1-10,13-14H,(H,19,20)(H,21,22)/t13-,14-/m0/s1
Key Properties
Melting Point
170 °C (decomp)
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 | 358.30 g/mol | CAS Common Chemistry |
| 358.3020000000001 g/mol | RDKit | |
| 358.068867408 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(OC(=O)C=1C=CC=CC1)C(OC(=O)C=2C=CC=CC2)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C18H14O8/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h1-10,13-14H,(H,19,20)(H,21,22)/t13-,14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YONLFQNRGZXBBF-KBPBESRZSA-N | CAS Common Chemistry |
| Melting Point | 170 °C (decomp) | CAS Common Chemistry |
| Name | (+)-Dibenzoyltartaric acid | CAS Common Chemistry |
| Heavy Atom Count | 26 | 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 | 1.6068 | RDKit |
| Molar Refractivity | 86.56260000000003 | RDKit |
