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Molecule
Endothall
CAS: 145-73-3 · C8H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 145-73-3
- Molecular Formula
- C8H10O5
- Molecular Mass
- 186.16 g/mol
Identifiers
CAS Registry Number
145-73-3
SMILES
O=C(O)C1C2CCC(O2)C1C(=O)O
InChI Key
GXEKYRXVRROBEV-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)
Names and Synonyms
- Endothall Common Name
- 7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid Synonym
- 1,2-Cyclohexanedicarboxylic acid, 3,6-endo-epoxy- Synonym
- 3,6-Endooxyphthalic acid, hexahydro- Synonym
- Endothal Synonym
- Endothall Synonym
- 1,2-Benzenedicarboxylic acid, hexahydro-3,6-endo-oxy- Synonym
- Hydout Synonym
- Herbon pennout Synonym
- Aquothol Synonym
- Hydrothol Synonym
- Aquathol Synonym
- NSC 112771 Synonym
- Endothallic acid Synonym
- Endothalic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.16 g/mol | CAS Common Chemistry |
| 186.163 g/mol | RDKit | |
| Density | 1.43 g/cm³ | CAS Common Chemistry |
| 1.431 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Endothall | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1C2OC(CC2)C1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=GXEKYRXVRROBEV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144 °C | CAS Common Chemistry |
| Name | Endothall | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 83.83 Ų | RDKit |
| LogP | -0.050800000000000234 | RDKit |
| -0.0508 | RDKit | |
| Molar Refractivity | 40.14660000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 186.05282342 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
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40
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.
External Resources
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MW = 186.16 g/mol; density = 1.430 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O5.
