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Molecule
Ethyl Tiglate
CAS: 5837-78-5 · C7H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5837-78-5
- Molecular Formula
- C7H12O2
- Molecular Mass
- 128.17 g/mol
Identifiers
CAS Registry Number
5837-78-5
SMILES
C/C=C(C)C(=O)OCC
InChI Key
OAPHLAAOJMTMLY-GQCTYLIASA-N
InChI
InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3/b6-4+
Names and Synonyms
- Ethyl Tiglate Common Name
- 2-Butenoic acid, 2-methyl-, ethyl ester, (2E)- Synonym
- Crotonic acid, 2-methyl-, ethyl ester, (E)- Synonym
- Tiglic acid, ethyl ester Synonym
- 2-Butenoic acid, 2-methyl-, ethyl ester, (E)- Synonym
- Ethyl tiglate Synonym
- Ethyl α-methylcrotonate Synonym
- (E)-2-Methyl-2-butenoic acid ethyl ester Synonym
- NSC 55278 Synonym
- (E)-Ethyl 2-methylbut-2-enoate Synonym
- Ethyl (2E)-2-methyl-2-butenoate Synonym
- Ethyl trans-2-methyl-2-butenoate Synonym
- (E)-2-Methylbut-2-enoic acid ethyl ester 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 | |
| Boiling Point | 156 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(=CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3/b6-4+ | CAS Common Chemistry |
| InChI Key | InChIKey=OAPHLAAOJMTMLY-GQCTYLIASA-N | CAS Common Chemistry |
| Name | Ethyl tiglate | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.5157 | 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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 = 128.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O2.
