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Molecule
Butanedioic Acid, 2,3-Bis(Benzoyloxy)-, Hydrate (1:1), (2S,3S)-
CAS: 80822-15-7 · C18H16O9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80822-15-7
- Molecular Formula
- C18H16O9
- Molecular Mass
- 376.32 g/mol
Identifiers
CAS Registry Number
80822-15-7
SMILES
O.O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChI Key
DXDIHODZARUBLA-IODNYQNNSA-N
InChI
InChI=1S/C18H14O8.H2O/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);1H2/t13-,14-;/m0./s1
Names and Synonyms
- Butanedioic Acid, 2,3-Bis(Benzoyloxy)-, Hydrate (1:1), (2S,3S)- Synonym
- Butanedioic acid, 2,3-bis(benzoyloxy)-, hydrate (1:1), (2S,3S)- Synonym
- Butanedioic acid, 2,3-bis(benzoyloxy)-, monohydrate, [S-(R*,R*)]- Synonym
- Butanedioic acid, 2,3-bis(benzoyloxy)-, monohydrate, (2S,3S)- Synonym
- D-(+)-Dibenzoyl tartaric acid monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.32 g/mol | CAS Common Chemistry |
| 376.3170000000001 g/mol | RDKit | |
| 376.317 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C(=O)O)C(OC(=O)C=1C=CC=CC1)C(=O)O)C=2C=CC=CC2.O | CAS Common Chemistry |
| InChI | InChI=1S/C18H14O8.H2O/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);1H2/t13-,14-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DXDIHODZARUBLA-IODNYQNNSA-N | CAS Common Chemistry |
| Melting Point | 91-93 °C | CAS Common Chemistry |
| Name | Butanedioic acid, 2,3-bis(benzoyloxy)-, hydrate (1:1), (2S,3S)- | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 158.7 Ų | RDKit |
| LogP | 0.7820999999999994 | RDKit |
| 0.7821 | RDKit | |
| Molar Refractivity | 90.17640000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 376.07943209199993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 376.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H16O9.
