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Isocitric Acid Lactone
CAS: 4702-32-3 | C6H6O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4702-32-3
Molecular Formula:
C6H6O6
Molecular Mass:
174.11 g/mol
Names and Synonyms:
Isocitric Acid Lactone
Pentaric acid, 3-carboxy-2,3-dideoxy-, 1,4-lactone
Isocitric acid, γ-lactone
2,3-Furandicarboxylic acid, tetrahydro-5-oxo-
Isocitric acid lactone
1,2,3-Propanetricarboxylic acid, 1-hydroxy-, γ-lactone
Isocitric lactone
NSC 95086
Identifiers:
SMILES:
O=C1CC(C(=O)O)C(C(=O)O)O1
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)
Key Properties
Melting Point
162-163 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.11 g/mol | CAS Common Chemistry |
| 174.10799999999998 g/mol | RDKit | |
| 174.01643791200001 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 |
| Molar Refractivity | 33.258599999999994 | RDKit |
