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Molecule
Methyl 3-Methyl-2-Butenoate
CAS: 924-50-5 · C6H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 924-50-5
- Molecular Formula
- C6H10O2
- Molecular Mass
- 114.14 g/mol
Identifiers
CAS Registry Number
924-50-5
SMILES
COC(=O)C=C(C)C
InChI Key
FZIBCCGGICGWBP-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O2/c1-5(2)4-6(7)8-3/h4H,1-3H3
Names and Synonyms
- Methyl 3-Methyl-2-Butenoate Synonym
- 2-Butenoic acid, 3-methyl-, methyl ester Synonym
- Crotonic acid, 3-methyl-, methyl ester Synonym
- Senecioic acid, methyl ester Synonym
- Methyl 3-methylcrotonate Synonym
- Methyl 3-methyl-2-butenoate Synonym
- Methyl 3,3-dimethylacrylate Synonym
- Methyl 3,3-dimethacrylate Synonym
- Methyl senecioate Synonym
- Methyl β-methylcrotonate Synonym
- 3-Methylcrotonic acid methyl ester Synonym
- Methyl dimethylacrylate Synonym
- Methyl β,β-dimethylacrylate Synonym
- 3-Methyl-2-butenoic acid methyl ester 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 | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9094 g/cm3 @ 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 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
80
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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 = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O2.
