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Molecule
Ethyl 4-Pentenoate
CAS: 1968-40-7 · C7H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1968-40-7
- Molecular Formula
- C7H12O2
- Molecular Mass
- 128.17 g/mol
Identifiers
CAS Registry Number
1968-40-7
SMILES
C=CCCC(=O)OCC
InChI Key
PTVSRINJXWDIKP-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O2/c1-3-5-6-7(8)9-4-2/h3H,1,4-6H2,2H3
Names and Synonyms
- Ethyl 4-Pentenoate Common Name
- 4-Pentenoic acid, ethyl ester Synonym
- Ethyl 4-pentenoate Synonym
- 4-Ethoxycarbonylbut-1-ene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.17 g/mol | CAS Common Chemistry |
| 128.17099999999996 g/mol | RDKit | |
| 128.171 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9234 g/cm3 @ 40 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)CCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O2/c1-3-5-6-7(8)9-4-2/h3H,1,4-6H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PTVSRINJXWDIKP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 4-pentenoate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.5157 | RDKit |
| Molar Refractivity | 36.064 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 128.083729624 g/mol | RDKit |
| Boiling Point | 130 °C @ 12 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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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 = 128.17 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O2.
