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Molecule
Isocitric Acid Lactone
CAS: 4702-32-3 · C6H6O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4702-32-3
- Molecular Formula
- C6H6O6
- Molecular Mass
- 174.11 g/mol
Identifiers
CAS Registry Number
4702-32-3
SMILES
O=C1CC(C(=O)O)C(C(=O)O)O1
InChI Key
UKZDIMBDWHZXOK-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O6/c7-3-1-2(5(8)9)4(12-3)6(10)11/h2,4H,1H2,(H,8,9)(H,10,11)
Names and Synonyms
- Isocitric Acid Lactone Common Name
- Pentaric acid, 3-carboxy-2,3-dideoxy-, 1,4-lactone Synonym
- Isocitric acid, γ-lactone Synonym
- 2,3-Furandicarboxylic acid, tetrahydro-5-oxo- Synonym
- Isocitric acid lactone Synonym
- 1,2,3-Propanetricarboxylic acid, 1-hydroxy-, γ-lactone Synonym
- Isocitric lactone Synonym
- NSC 95086 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.11 g/mol | CAS Common Chemistry |
| 174.10799999999998 g/mol | RDKit | |
| 174.108 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1OC(=O)CC1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O6/c7-3-1-2(5(8)9)4(12-3)6(10)11/h2,4H,1H2,(H,8,9)(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=UKZDIMBDWHZXOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162-163 °C | CAS Common Chemistry |
| Name | Isocitric acid lactone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 100.9 Ų | RDKit |
| LogP | -0.9127000000000001 | RDKit |
| -0.9127 | RDKit | |
| Molar Refractivity | 33.258599999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 174.01643791200001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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 = 174.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6O6.
