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Molecule
(+)-Dibenzoyltartaric Acid
CAS: 17026-42-5 · C18H14O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17026-42-5
- Molecular Formula
- C18H14O8
- Molecular Mass
- 358.30 g/mol
Identifiers
CAS Registry Number
17026-42-5
SMILES
O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChI Key
YONLFQNRGZXBBF-KBPBESRZSA-N
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
Names and Synonyms
- (+)-Dibenzoyltartaric Acid Common Name
- Butanedioic acid, 2,3-bis(benzoyloxy)-, (2S,3S)- Synonym
- Tartaric acid, dibenzoate, (+)- Synonym
- Butanedioic acid, 2,3-bis(benzoyloxy)-, [S-(R*,R*)]- Synonym
- (2S,3S)-2,3-Bis(benzoyloxy)butanedioic acid Synonym
- (+)-O,O-Dibenzoyltartaric acid Synonym
- (2S,3S)-(+)-Dibenzoyltartaric acid Synonym
- O,O′-Dibenzoyl-(-)-tartaric acid Synonym
- (+)-Dibenzoyltartaric acid Synonym
- Dibenzoyl-(-)-tartaric acid Synonym
- D-(+)-Dibenzoyltartaric acid Synonym
- Dibenzoyl-D-tartaric acid Synonym
- D-Dibenzoyltartaric acid Synonym
- (+)-2,3-Dibenzoyl-D-tartaric acid Synonym
- (+)-D-Dibenzoyltartaric acid Synonym
- (S,S)-O,O′-Dibenzoyltartaric acid Synonym
- (+)-Dibenzoyl-D-tartaric acid Synonym
- (2S,3S)-(+)-Di-O-benzoyltartaric acid Synonym
- NSC 97424 Synonym
- (+)-Di-O-benzoyl-D-tartaric acid Synonym
- O,O′-Dibenzoyl-D-tartaric acid Synonym
- 2,3-Dibenzoyl-D-tartaric acid Synonym
- (2S,3S)-2,3-Bis(benzoyloxy)succinic acid Synonym
- (-)-O,O′-Dibenzoyl-(2S,3S)-tartaric acid Synonym
- D-(+)-Di-O,O-benzoyltartaric acid Synonym
- O,O′-Dibenzoyl-(2S,3S)-tartaric acid Synonym
- (+)-(2S,3S)-Dibenzoyltartaric acid Synonym
- (+)-O,O′-Dibenzoyl-D-tartaric acid Synonym
- O-Dibenzoyl-D-tartaric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.30 g/mol | CAS Common Chemistry |
| 358.3020000000001 g/mol | RDKit | |
| 358.302 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 358.068867408 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 358.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H14O8.
