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Molecule
Ethyl 2-Methyl-4-Pentenoate
CAS: 53399-81-8 · C8H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53399-81-8
- Molecular Formula
- C8H14O2
- Molecular Mass
- 142.20 g/mol
Identifiers
CAS Registry Number
53399-81-8
SMILES
C=CCC(C)C(=O)OCC
InChI Key
BDBGKYIBDXAVMX-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O2/c1-4-6-7(3)8(9)10-5-2/h4,7H,1,5-6H2,2-3H3
Names and Synonyms
- Ethyl 2-Methyl-4-Pentenoate Synonym
- 4-Pentenoic acid, 2-methyl-, ethyl ester Synonym
- Ethyl 2-methyl-4-pentenoate Synonym
- 2-Methyl-4-pentenoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.20 g/mol | CAS Common Chemistry |
| 142.19799999999998 g/mol | RDKit | |
| 142.198 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C(C)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O2/c1-4-6-7(3)8(9)10-5-2/h4,7H,1,5-6H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BDBGKYIBDXAVMX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-methyl-4-pentenoate | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.7617 | RDKit |
| Molar Refractivity | 40.61100000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 142.099379688 g/mol | RDKit |
| Boiling Point | 153-155 °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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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 = 142.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O2.
