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3-Methyl-2-Butenoic Acid
CAS: 541-47-9 | C5H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
541-47-9
Molecular Formula:
C5H8O2
Molecular Weight:
100.11699999999999 g/mol
Names and Synonyms:
3-Methyl-2-Butenoic Acid
Senecioic acid
β,β-Dimethylacrylic acid
3-Methyl-2-butenoic acid
Crotonic acid, 3-methyl-
2-Butenoic acid, 3-methyl-
NSC 97179
NSC 2549
3-Methylcrotonic acid
3,3-Dimethylacrylic acid
β-Methylcrotonic acid
Identifiers:
SMILES:
CC(C)=CC(=O)O
InChI:
InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 100.11699999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 100.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.0372000000000001 | RDKit |
| molecular_mass | 100.12 g/mol | Legacy Database |
| density | 0.93 g/cm³ | Legacy Database |
| cas-boiling-point | 197 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)C=C(C)C None | Legacy Database |
| cas-density | 0.9272 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=YYPNJNDODFVZLE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 69.5 °C None | Legacy Database |
| cas-name | 3-Methyl-2-butenoic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.06679999999999 | RDKit |
