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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
Names and Synonyms:
Cis-Aconitic Acid
1-Propene-1,2,3-tricarboxylic acid, (1Z)-
1-Propene-1,2,3-tricarboxylic acid, (Z)-
(1Z)-1-Propene-1,2,3-tricarboxylic acid
cis-Aconitic acid
(Z)-Aconitic acid
NSC 227901
(Z)-Prop-1-ene-1,2,3-tricarboxylic acid
Identifiers:
SMILES:
O=C(O)/C=C(/CC(=O)O)C(=O)O
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-
Key Properties
Melting Point
173 °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 |
| 174.108 g/mol | RDKit | |
| 174.01643791200001 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 |
| LogP | -0.44329999999999964 | RDKit |
| Molar Refractivity | 35.60739999999999 | RDKit |
