Back to Search
Molecule
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
Identifiers
CAS Registry Number
6318-55-4
SMILES
O=C(O)CC1=CC(=O)OC1=O
InChI Key
GVJRTUUUJYMTNQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H4O5/c7-4(8)1-3-2-5(9)11-6(3)10/h2H,1H2,(H,7,8)
Names and Synonyms
- Aconitic Anhydride Common Name
- 3-Furanacetic acid, 2,5-dihydro-2,5-dioxo- Synonym
- 1-Propene-1,2,3-tricarboxylic acid, cyclic 1,2-anhydride Synonym
- Aconitic anhydride Synonym
- 1-Propene-1,2,3-tricarboxylic acid, 1,2-anhydride Synonym
- 2,5-Dihydro-2,5-dioxo-3-furanacetic acid Synonym
- cis-Aconitic acid anhydride Synonym
- cis-Aconitic anhydride Synonym
- Aconityl anhydride Synonym
- NSC 31662 Synonym
- (2,5-Dioxo-2,5-dihydrofuran-3-yl)acetic acid Synonym
- 2-(2,5-Dioxo-2,5-dihydrofuran-3-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.09 g/mol | CAS Common Chemistry |
| 156.093 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 |
| 80.67 Ų | RDKit | |
| LogP | -0.5290999999999999 | RDKit |
| -0.5291 | RDKit | |
| Molar Refractivity | 31.434799999999992 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 156.005873228 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 156.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4O5.
