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Molecule
Butanedioic Acid, 2,3-Bis[(4-Methylbenzoyl)Oxy]-, Hydrate (1:1), (2S,3S)-
CAS: 71607-31-3 · C20H20O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 71607-31-3
- Molecular Formula
- C20H20O9
- Molecular Mass
- 404.37 g/mol
Identifiers
CAS Registry Number
71607-31-3
SMILES
Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1.O
InChI Key
FOTRUJUPLHRVNU-MOGJOVFKSA-N
InChI
InChI=1S/C20H18O8.H2O/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);1H2/t15-,16-;/m0./s1
Names and Synonyms
- Butanedioic Acid, 2,3-Bis[(4-Methylbenzoyl)Oxy]-, Hydrate (1:1), (2S,3S)- Synonym
- Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, hydrate (1:1), (2S,3S)- Synonym
- Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, monohydrate, [S-(R*,R*)]- Synonym
- Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, monohydrate, (2S,3S)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 404.37 g/mol | CAS Common Chemistry |
| 404.37100000000015 g/mol | RDKit | |
| 404.371 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.O | CAS Common Chemistry |
| InChI | InChI=1S/C20H18O8.H2O/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);1H2/t15-,16-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FOTRUJUPLHRVNU-MOGJOVFKSA-N | CAS Common Chemistry |
| Melting Point | 170 °C | CAS Common Chemistry |
| Name | Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, hydrate (1:1), (2S,3S)- | CAS Common Chemistry |
| Heavy Atom Count | 29 | 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 | 1.3989399999999999 | RDKit |
| 1.3989 | RDKit | |
| Molar Refractivity | 99.65040000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 404.11073221999993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
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MW = 404.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H20O9.
