Back to Search
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 Mass:
112.08 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
Key Properties
Boiling Point
139-140 °C @ Press: 30 Torr
CAS Common Chemistry
Melting Point
69 °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 | 112.08 g/mol | CAS Common Chemistry |
| 112.08399999999997 g/mol | RDKit | |
| 112.016043988 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Itaconic_anhydride | CAS Common Chemistry |
| Boiling Point | 139-140 °C @ Press: 30 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=O)CC1=C | CAS Common Chemistry |
| InChI | InChI=1S/C5H4O3/c1-3-2-4(6)8-5(3)7/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OFNISBHGPNMTMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69 °C | CAS Common Chemistry |
| Name | Itaconic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 0.016099999999999948 | RDKit |
| Molar Refractivity | 24.855999999999995 | RDKit |
