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Molecule
Isobutyl Crotonate
CAS: 589-66-2 · C8H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 589-66-2
- Molecular Formula
- C8H14O2
- Molecular Mass
- 142.20 g/mol
Identifiers
CAS Registry Number
589-66-2
SMILES
CC=CC(=O)OCC(C)C
InChI Key
XDOWKOALJBOBBL-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h4-5,7H,6H2,1-3H3
Names and Synonyms
- Isobutyl Crotonate Common Name
- 2-Butenoic acid, 2-methylpropyl ester Synonym
- Crotonic acid, isobutyl ester Synonym
- Isobutyl crotonate Synonym
- 2-Methylpropyl crotonate Synonym
- Isobutyl 2-butenoate Synonym
- 2-Butenoic acid 2-methylpropyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.20 g/mol | CAS Common Chemistry |
| 142.19799999999998 g/mol | RDKit | |
| 142.198 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(C)C)C=CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h4-5,7H,6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XDOWKOALJBOBBL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isobutyl crotonate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.7617 | RDKit |
| Molar Refractivity | 40.61100000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 142.099379688 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 = 142.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O2.
