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Molecule
Itaconic Anhydride
CAS: 2170-03-8 · C5H4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2170-03-8
- Molecular Formula
- C5H4O3
- Molecular Mass
- 112.08 g/mol
Identifiers
CAS Registry Number
2170-03-8
SMILES
C=C1CC(=O)OC1=O
InChI Key
OFNISBHGPNMTMS-UHFFFAOYSA-N
InChI
InChI=1S/C5H4O3/c1-3-2-4(6)8-5(3)7/h1-2H2
Names and Synonyms
- Itaconic Anhydride Synonym
- 2,5-Furandione, dihydro-3-methylene- Synonym
- Itaconic anhydride Synonym
- Succinic anhydride, methylene- Synonym
- Dihydro-3-methylene-2,5-furandione Synonym
- Methylenesuccinic anhydride Synonym
- Itaconic acid anhydride Synonym
- 3-Methylenedihydrofuran-2,5-dione Synonym
- NSC 43979 Synonym
- 3-Methylidenedihydrofuran-2,5-dione Synonym
- KD 13 Synonym
- 3,4-Dihydro-3-methylene-2,5-Furandione Synonym
- 3-Methylideneoxolane-2,5-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.08 g/mol | CAS Common Chemistry |
| 112.08399999999997 g/mol | RDKit | |
| 112.084 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Itaconic_anhydride | 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 |
| 43.37 Ų | RDKit | |
| LogP | 0.016099999999999948 | RDKit |
| 0.0161 | RDKit | |
| Molar Refractivity | 24.855999999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 112.016043988 g/mol | RDKit |
| Boiling Point | 139-140 °C @ 30 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 112.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4O3.
