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Citraconic Anhydride
CAS: 616-02-4 | C5H4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
616-02-4
Molecular Formula:
C5H4O3
Molecular Weight:
112.08399999999999 g/mol
Names and Synonyms:
Citraconic Anhydride
2,5-Furandione, 3-methyl-
Citraconic anhydride
3-Methyl-2,5-furandione
2-Methylmaleic anhydride
3-Methylmaleic anhydride
Citraconic acid anhydride
Methylmaleic anhydride
α-Methylmaleic anhydride
Monomethylmaleic anhydride
NSC 6182
2-Methyl-2-butenedioic anhydride
3-Methyl-2,5-dihydrofuran-2,5-dione
Identifiers:
SMILES:
CC1=CC(=O)OC1=O
InChI:
InChI=1S/C5H4O3/c1-3-2-4(6)8-5(3)7/h2H,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 112.08399999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.016043988 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.016100000000000003 | RDKit |
| molecular_mass | 112.08 g/mol | Legacy Database |
| density | 1.25 g/cm³ | Legacy Database |
| cas-boiling-point | 213-214 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=C1OC(=O)C(=C1)C None | Legacy Database |
| cas-density | 1.2469 g/cm3 @ Temp: 16 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H4O3/c1-3-2-4(6)8-5(3)7/h2H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AYKYXWQEBUNJCN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 7-8 °C None | Legacy Database |
| cas-name | Citraconic anhydride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.855999999999995 | RDKit |
