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Molecule
2-Butenoic Acid, 1,1′-Anhydride
CAS: 623-68-7 · C8H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 623-68-7
- Molecular Formula
- C8H10O3
- Molecular Mass
- 154.17 g/mol
Identifiers
CAS Registry Number
623-68-7
SMILES
CC=CC(=O)OC(=O)C=CC
InChI Key
VJDDQSBNUHLBTD-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H,1-2H3
Names and Synonyms
- 2-Butenoic Acid, 1,1′-Anhydride Synonym
- 2-Butenoic acid, 1,1′-anhydride Synonym
- Crotonic anhydride Synonym
- 2-Butenoic acid, anhydride Synonym
- Crotonic acid anhydride Synonym
- 2-Butenoic anhydride Synonym
- NSC 97397 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.17 g/mol | CAS Common Chemistry |
| 154.165 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0397 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC(=O)C=CC)C=CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VJDDQSBNUHLBTD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72 °C | CAS Common Chemistry |
| Name | 2-Butenoic acid, 1,1′-anhydride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.2084 | RDKit |
| 1.18 | chempirical lib | |
| Molar Refractivity | 40.72700000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 154.06299418 g/mol | RDKit |
| Boiling Point | 246-248 °C @ 766 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 154.17 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O3.
