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4-Methyl-2-Pentenoic Acid
CAS: 10321-71-8 | C6H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10321-71-8
Molecular Formula:
C6H10O2
Molecular Weight:
114.14399999999998 g/mol
Names and Synonyms:
4-Methyl-2-Pentenoic Acid
2-Pentenoic acid, 4-methyl-
4-Methyl-2-pentenoic acid
4,4-Dimethyl-2-butenoic acid
4-Methylpent-2-en-1-oic acid
Identifiers:
SMILES:
CC(C)C=CC(=O)O
InChI:
InChI=1S/C6H10O2/c1-5(2)3-4-6(7)8/h3-5H,1-2H3,(H,7,8)
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 | 114.14399999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.06807956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 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 | 1.2832000000000001 | RDKit |
| molecular_mass | 114.14 g/mol | Legacy Database |
| density | 0.96 g/cm³ | Legacy Database |
| cas-boiling-point | 217 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)C=CC(C)C None | Legacy Database |
| cas-density | 0.9589 g/cm3 @ Temp: 16 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O2/c1-5(2)3-4-6(7)8/h3-5H,1-2H3,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=QAOXMQCWUWZZNC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 35 °C None | Legacy Database |
| cas-name | 4-Methyl-2-pentenoic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.613799999999987 | RDKit |
