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2-Methyl-2-Pentenoic Acid
CAS: 3142-72-1 | C6H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3142-72-1
Molecular Formula:
C6H10O2
Molecular Mass:
114.14 g/mol
Names and Synonyms:
2-Methyl-2-Pentenoic Acid
2-Pentenoic acid, 2-methyl-
2-Methyl-2-pentenoic acid
strawberry acid
Identifiers:
SMILES:
CCC=C(C)C(=O)O
InChI:
InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)
Key Properties
Boiling Point
101 °C @ Press: 9 Torr
CAS Common Chemistry
Melting Point
21 °C
CAS Common Chemistry
Density
0.98 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 |
| 114.14399999999998 g/mol | RDKit | |
| 114.06807956 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9829 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 101 °C @ Press: 9 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(=CCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=JJYWRQLLQAKNAD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 21 °C | CAS Common Chemistry |
| Name | 2-Methyl-2-pentenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.4273 | RDKit |
| Molar Refractivity | 31.683799999999987 | RDKit |
