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Molecule
Cis-Aconitic Acid
CAS: 585-84-2 · C6H6O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 585-84-2
- Molecular Formula
- C6H6O6
- Molecular Mass
- 174.11 g/mol
Identifiers
CAS Registry Number
585-84-2
SMILES
O=C(O)/C=C(/CC(=O)O)C(=O)O
InChI Key
GTZCVFVGUGFEME-IWQZZHSRSA-N
InChI
InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
Names and Synonyms
- Cis-Aconitic Acid Common Name
- 1-Propene-1,2,3-tricarboxylic acid, (1Z)- Synonym
- 1-Propene-1,2,3-tricarboxylic acid, (Z)- Synonym
- (1Z)-1-Propene-1,2,3-tricarboxylic acid Synonym
- cis-Aconitic acid Synonym
- (Z)-Aconitic acid Synonym
- NSC 227901 Synonym
- (Z)-Prop-1-ene-1,2,3-tricarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.11 g/mol | CAS Common Chemistry |
| 174.108 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=C(C(=O)O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1- | CAS Common Chemistry |
| InChI Key | InChIKey=GTZCVFVGUGFEME-IWQZZHSRSA-N | CAS Common Chemistry |
| Melting Point | 173 °C | CAS Common Chemistry |
| Name | cis-Aconitic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 111.89999999999999 Ų | RDKit |
| 111.9 Ų | RDKit | |
| LogP | -0.44329999999999964 | RDKit |
| -0.4433 | RDKit | |
| -0.41 | chempirical lib | |
| Molar Refractivity | 35.60739999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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.
