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Molecule
3-Methyl-2-Butenoic Acid
CAS: 541-47-9 · C5H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 541-47-9
- Molecular Formula
- C5H8O2
- Molecular Mass
- 100.12 g/mol
Identifiers
CAS Registry Number
541-47-9
SMILES
CC(C)=CC(=O)O
InChI Key
YYPNJNDODFVZLE-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)
Names and Synonyms
- 3-Methyl-2-Butenoic Acid Systematic Name
- β-Methylcrotonic acid Synonym
- 3,3-Dimethylacrylic acid Synonym
- 3-Methylcrotonic acid Synonym
- NSC 2549 Synonym
- NSC 97179 Synonym
- 2-Butenoic acid, 3-methyl- Synonym
- Crotonic acid, 3-methyl- Synonym
- 3-Methyl-2-butenoic acid Synonym
- β,β-Dimethylacrylic acid Synonym
- Senecioic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 69.5 °C | CAS Common Chemistry |
| Molecular Mass | 100.12 g/mol | CAS Common Chemistry |
| 100.11699999999999 g/mol | RDKit | |
| 100.117 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9272 g/cm3 @ 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 |
| 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 |
| 1.0372 | RDKit | |
| 0.96 | chempirical lib | |
| Molar Refractivity | 27.06679999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 100.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 100.12 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O2.
