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Molecule
Ethyl (E)-4-Decenoate
CAS: 76649-16-6 · C12H22O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76649-16-6
- Molecular Formula
- C12H22O2
- Molecular Mass
- 198.31 g/mol
Identifiers
CAS Registry Number
76649-16-6
SMILES
CCCCC/C=C/CCC(=O)OCC
InChI Key
AWNIQMQADACLCJ-CMDGGOBGSA-N
InChI
InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-9H,3-7,10-11H2,1-2H3/b9-8+
Names and Synonyms
- Ethyl (E)-4-Decenoate Synonym
- 4-Decenoic acid, ethyl ester, (4E)- Synonym
- 4-Decenoic acid, ethyl ester, (E)- Synonym
- Ethyl trans-4-decenoate Synonym
- Ethyl (E)-4-decenoate Synonym
- Ethyl (E)-4-decenoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.31 g/mol | CAS Common Chemistry |
| 198.30599999999995 g/mol | RDKit | |
| 198.306 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CCC=CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-9H,3-7,10-11H2,1-2H3/b9-8+ | CAS Common Chemistry |
| InChI Key | InChIKey=AWNIQMQADACLCJ-CMDGGOBGSA-N | CAS Common Chemistry |
| Name | Ethyl (E)-4-decenoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.4662000000000024 | RDKit |
| 3.4662 | RDKit | |
| 3.69 | chempirical lib | |
| Molar Refractivity | 59.14900000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 198.161979944 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 = 198.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22O2.
