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Molecule
Ethyl Trans-Crotonate
CAS: 623-70-1 · C6H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 623-70-1
- Molecular Formula
- C6H10O2
- Molecular Mass
- 114.14 g/mol
Identifiers
CAS Registry Number
623-70-1
SMILES
C/C=C/C(=O)OCC
InChI Key
ZFDIRQKJPRINOQ-HWKANZROSA-N
InChI
InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3+
Names and Synonyms
- Ethyl Trans-Crotonate Synonym
- 2-Butenoic acid, ethyl ester, (2E)- Synonym
- Crotonic acid, ethyl ester, (E)- Synonym
- 2-Butenoic acid, ethyl ester, (E)- Synonym
- trans-2-Butenoic acid ethyl ester Synonym
- Ethyl trans-crotonate Synonym
- Ethyl (E)-crotonate Synonym
- (E)-2-Butenoic acid ethyl ester Synonym
- Ethyl (E)-2-butenoate Synonym
- Ethyl trans-2-butenoate Synonym
- (E)-Ethyl but-2-enoate Synonym
- trans-Crotonic acid ethyl ester Synonym
- Ethyl (2E)-but-2-enoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.14 g/mol | CAS Common Chemistry |
| 114.14399999999999 g/mol | RDKit | |
| 114.144 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9210 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Boiling Point | 138 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3+ | CAS Common Chemistry |
| InChI Key | InChIKey=ZFDIRQKJPRINOQ-HWKANZROSA-N | CAS Common Chemistry |
| Name | Ethyl trans-crotonate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.1256000000000002 | RDKit |
| 1.1256 | RDKit | |
| Molar Refractivity | 31.446999999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 114.06807956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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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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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 = 114.14 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O2.
