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Aconitic Anhydride
CAS: 6318-55-4 | C6H4O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6318-55-4
Molecular Formula:
C6H4O5
Molecular Mass:
156.09 g/mol
Names and Synonyms:
Aconitic Anhydride
3-Furanacetic acid, 2,5-dihydro-2,5-dioxo-
1-Propene-1,2,3-tricarboxylic acid, cyclic 1,2-anhydride
Aconitic anhydride
1-Propene-1,2,3-tricarboxylic acid, 1,2-anhydride
2,5-Dihydro-2,5-dioxo-3-furanacetic acid
cis-Aconitic acid anhydride
cis-Aconitic anhydride
Aconityl anhydride
NSC 31662
(2,5-Dioxo-2,5-dihydrofuran-3-yl)acetic acid
2-(2,5-Dioxo-2,5-dihydrofuran-3-yl)acetic acid
Identifiers:
SMILES:
O=C(O)CC1=CC(=O)OC1=O
InChI:
InChI=1S/C6H4O5/c7-4(8)1-3-2-5(9)11-6(3)10/h2H,1H2,(H,7,8)
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 | 156.09 g/mol | CAS Common Chemistry |
| 156.093 g/mol | RDKit | |
| 156.005873228 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C(=C1)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4O5/c7-4(8)1-3-2-5(9)11-6(3)10/h2H,1H2,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=GVJRTUUUJYMTNQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Aconitic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.66999999999999 Ų | RDKit |
| LogP | -0.5290999999999999 | RDKit |
| Molar Refractivity | 31.434799999999992 | RDKit |
