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Itaconic Anhydride
CAS: 2170-03-8 | C5H4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2170-03-8
Molecular Formula:
C5H4O3
Molecular Weight:
112.08399999999997 g/mol
Names and Synonyms:
Itaconic Anhydride
2,5-Furandione, dihydro-3-methylene-
Itaconic anhydride
Succinic anhydride, methylene-
Dihydro-3-methylene-2,5-furandione
Methylenesuccinic anhydride
Itaconic acid anhydride
3-Methylenedihydrofuran-2,5-dione
NSC 43979
3-Methylidenedihydrofuran-2,5-dione
KD 13
3,4-Dihydro-3-methylene-2,5-Furandione
3-Methylideneoxolane-2,5-dione
Identifiers:
SMILES:
C=C1CC(=O)OC1=O
InChI:
InChI=1S/C5H4O3/c1-3-2-4(6)8-5(3)7/h1-2H2
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 | 112.08399999999997 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 | 0.016099999999999948 | RDKit |
| molecular_mass | 112.08 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Itaconic_anhydride None | Legacy Database |
| cas-boiling-point | 139-140 °C @ Press: 30 Torr None | Legacy Database |
| cas-canonical-smile | O=C1OC(=O)CC1=C None | Legacy Database |
| cas-inchi | InChI=1S/C5H4O3/c1-3-2-4(6)8-5(3)7/h1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=OFNISBHGPNMTMS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 69 °C None | Legacy Database |
| cas-name | Itaconic anhydride None | Legacy Database |
| wikipedia-name | Itaconic anhydride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.855999999999995 | RDKit |
