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Molecule
Crotonic Acid
CAS: 107-93-7 · C4H6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 107-93-7
- Molecular Formula
- C4H6O2
- Molecular Mass
- 86.09 g/mol
Identifiers
CAS Registry Number
107-93-7
SMILES
C/C=C/C(=O)O
InChI Key
LDHQCZJRKDOVOX-NSCUHMNNSA-N
InChI
InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+
Names and Synonyms
- Crotonic Acid Common Name
- 2-Butenoic acid, (2E)- Synonym
- Crotonic acid, (E)- Synonym
- 2-Butenoic acid, (E)- Synonym
- (2E)-2-Butenoic acid Synonym
- trans-Crotonic acid Synonym
- (E)-Crotonic acid Synonym
- trans-2-Butenoic acid Synonym
- (E)-2-Butenoic acid Synonym
- NSC 8751 Synonym
- (E)-Crotonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 86.09 g/mol | CAS Common Chemistry |
| 86.08999999999999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Crotonic_acid | CAS Common Chemistry |
| Boiling Point | 184.7 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+ | CAS Common Chemistry |
| InChI Key | InChIKey=LDHQCZJRKDOVOX-NSCUHMNNSA-N | CAS Common Chemistry |
| Melting Point | 72 °C | CAS Common Chemistry |
| Name | trans-Crotonic acid | CAS Common Chemistry |
| Crotonic acid | CAS Common Chemistry | |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.6471 | RDKit |
| Molar Refractivity | 22.449799999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 86.036779432 g/mol | RDKit |
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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MW = 86.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6O2.
