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Molecule
Ethyl Decadienoate
CAS: 3025-30-7 · C12H20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3025-30-7
- Molecular Formula
- C12H20O2
- Molecular Mass
- 196.29 g/mol
Identifiers
CAS Registry Number
3025-30-7
SMILES
CCCCC/C=CC=CC(=O)OCC
InChI Key
OPCRGEVPIBLWAY-QNRZBPGKSA-N
InChI
InChI=1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-11H,3-7H2,1-2H3/b9-8-,11-10+
Names and Synonyms
- Ethyl Decadienoate Synonym
- 2,4-Decadienoic acid, ethyl ester, (2E,4Z)- Synonym
- 2,4-Decadienoic acid, ethyl ester, (E,Z)- Synonym
- Ethyl trans-2,cis-4-decadienoate Synonym
- Ethyl (2E,4Z)-decadienoate Synonym
- Ethyl (E,Z)-2,4-decadienoate Synonym
- Ethyl (2E,4Z)-2,4-decadienoate Synonym
- Pear ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.29 g/mol | CAS Common Chemistry |
| 196.28999999999994 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_decadienoate | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=CC=CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-11H,3-7H2,1-2H3/b9-8-,11-10+ | CAS Common Chemistry |
| InChI Key | InChIKey=OPCRGEVPIBLWAY-QNRZBPGKSA-N | CAS Common Chemistry |
| Name | Ethyl (E,Z)-2,4-decadienoate | CAS Common Chemistry |
| Ethyl decadienoate | CAS Common Chemistry | |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.242200000000002 | RDKit |
| 3.2422 | RDKit | |
| 3.33 | chempirical lib | |
| Molar Refractivity | 59.055000000000035 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5833 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 196.14632988 g/mol | RDKit |
| Boiling Point | 81-82 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 196.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H20O2.
