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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
Names and Synonyms:
Ethyl Tiglate
2-Butenoic acid, 2-methyl-, ethyl ester, (2E)-
Crotonic acid, 2-methyl-, ethyl ester, (E)-
Tiglic acid, ethyl ester
2-Butenoic acid, 2-methyl-, ethyl ester, (E)-
Ethyl tiglate
Ethyl α-methylcrotonate
(E)-2-Methyl-2-butenoic acid ethyl ester
NSC 55278
(E)-Ethyl 2-methylbut-2-enoate
Ethyl (2E)-2-methyl-2-butenoate
Ethyl trans-2-methyl-2-butenoate
(E)-2-Methylbut-2-enoic acid ethyl ester
Identifiers:
SMILES:
C/C=C(C)C(=O)OCC
InChI:
InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3/b6-4+
Key Properties
Boiling Point
156 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.17 g/mol | CAS Common Chemistry |
| 128.17099999999996 g/mol | RDKit | |
| 128.083729624 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 | RDKit |
