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Molecule
Citraconic Anhydride
CAS: 616-02-4 · C5H4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 616-02-4
- Molecular Formula
- C5H4O3
- Molecular Mass
- 112.08 g/mol
Identifiers
CAS Registry Number
616-02-4
SMILES
CC1=CC(=O)OC1=O
InChI Key
AYKYXWQEBUNJCN-UHFFFAOYSA-N
InChI
InChI=1S/C5H4O3/c1-3-2-4(6)8-5(3)7/h2H,1H3
Names and Synonyms
- Citraconic Anhydride Synonym
- 2,5-Furandione, 3-methyl- Synonym
- Citraconic anhydride Synonym
- 3-Methyl-2,5-furandione Synonym
- 2-Methylmaleic anhydride Synonym
- 3-Methylmaleic anhydride Synonym
- Citraconic acid anhydride Synonym
- Methylmaleic anhydride Synonym
- α-Methylmaleic anhydride Synonym
- Monomethylmaleic anhydride Synonym
- NSC 6182 Synonym
- 2-Methyl-2-butenedioic anhydride Synonym
- 3-Methyl-2,5-dihydrofuran-2,5-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.08 g/mol | CAS Common Chemistry |
| 112.08399999999999 g/mol | RDKit | |
| 112.084 g/mol | RDKit | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.2469 g/cm3 @ 16 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1OC(=O)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H4O3/c1-3-2-4(6)8-5(3)7/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AYKYXWQEBUNJCN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 7-8 °C | CAS Common Chemistry |
| Name | Citraconic 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 | 0.016100000000000003 | 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 | 213-214 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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Quick conversion
MW = 112.08 g/mol; density = 1.250 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4O3.
