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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 Mass:
100.12 g/mol
Names and Synonyms:
3-Methyl-2-Butenoic Acid
β-Methylcrotonic acid
3,3-Dimethylacrylic acid
3-Methylcrotonic acid
NSC 2549
NSC 97179
2-Butenoic acid, 3-methyl-
Crotonic acid, 3-methyl-
3-Methyl-2-butenoic acid
β,β-Dimethylacrylic acid
Senecioic 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)
Key Properties
Boiling Point
197 °C
CAS Common Chemistry
Melting Point
69.5 °C
CAS Common Chemistry
Density
0.93 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 | 100.12 g/mol | CAS Common Chemistry |
| 100.11699999999999 g/mol | RDKit | |
| 100.052429496 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9272 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 197 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=YYPNJNDODFVZLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69.5 °C | CAS Common Chemistry |
| Name | 3-Methyl-2-butenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.0372000000000001 | RDKit |
| Molar Refractivity | 27.06679999999999 | RDKit |
