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Methyl 3-Methyl-2-Butenoate
CAS: 924-50-5 | C6H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
924-50-5
Molecular Formula:
C6H10O2
Molecular Mass:
114.14 g/mol
Names and Synonyms:
Methyl 3-Methyl-2-Butenoate
2-Butenoic acid, 3-methyl-, methyl ester
Crotonic acid, 3-methyl-, methyl ester
Senecioic acid, methyl ester
Methyl 3-methylcrotonate
Methyl 3-methyl-2-butenoate
Methyl 3,3-dimethylacrylate
Methyl 3,3-dimethacrylate
Methyl senecioate
Methyl β-methylcrotonate
3-Methylcrotonic acid methyl ester
Methyl dimethylacrylate
Methyl β,β-dimethylacrylate
3-Methyl-2-butenoic acid methyl ester
Identifiers:
SMILES:
COC(=O)C=C(C)C
InChI:
InChI=1S/C6H10O2/c1-5(2)4-6(7)8-3/h4H,1-3H3
Key Properties
Boiling Point
136.5 °C
CAS Common Chemistry
Melting Point
114 °C
CAS Common Chemistry
Density
0.91 g/cm³
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 | 114.14 g/mol | CAS Common Chemistry |
| 114.14399999999999 g/mol | RDKit | |
| 114.06807956 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9094 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 136.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O2/c1-5(2)4-6(7)8-3/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FZIBCCGGICGWBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114 °C | CAS Common Chemistry |
| Name | Methyl 3-methyl-2-butenoate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.1256 | RDKit |
| Molar Refractivity | 31.446999999999985 | RDKit |
