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2-Propen-1-Yl 2-Butenoate
CAS: 20474-93-5 | C7H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20474-93-5
Molecular Formula:
C7H10O2
Molecular Mass:
126.15 g/mol
Names and Synonyms:
2-Propen-1-Yl 2-Butenoate
2-Butenoic acid, 2-propen-1-yl ester
Crotonic acid, allyl ester
2-Butenoic acid, 2-propenyl ester
2-Propen-1-yl 2-butenoate
Allyl crotonate
NSC 18598
Allyl 2-butenoate
Identifiers:
SMILES:
C=CCOC(=O)C=CC
InChI:
InChI=1S/C7H10O2/c1-3-5-7(8)9-6-4-2/h3-5H,2,6H2,1H3
Key Properties
Boiling Point
88-89 °C @ Press: 70 Torr
CAS Common Chemistry
Density
0.94 g/cm³
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 | 126.15 g/mol | CAS Common Chemistry |
| 126.15499999999997 g/mol | RDKit | |
| 126.06807956 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9440 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 88-89 °C @ Press: 70 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=C)C=CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O2/c1-3-5-7(8)9-6-4-2/h3-5H,2,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WNJBUWVXSNLWEQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Propen-1-yl 2-butenoate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.2917 | RDKit |
| Molar Refractivity | 35.97 | RDKit |
