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4-Pentenoic Acid, 3,3-Dimethyl-, Methyl Ester
CAS: 63721-05-1 | C8H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63721-05-1
Molecular Formula:
C8H14O2
Molecular Weight:
142.19799999999998 g/mol
Names and Synonyms:
4-Pentenoic Acid, 3,3-Dimethyl-, Methyl Ester
D 2153
3,3-Dimethyl-4-pentenoic acid methyl ester
Methyl 3,3-dimethyl-4-pentenoate
4-Pentenoic acid, 3,3-dimethyl-, methyl ester
Identifiers:
SMILES:
C=CC(C)(C)CC(=O)OC
InChI:
InChI=1S/C8H14O2/c1-5-8(2,3)6-7(9)10-4/h5H,1,6H2,2-4H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 142.20 g/mol | Legacy Database |
| cas-boiling-point | 59 °C @ Press: 33 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OC)CC(C=C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H14O2/c1-5-8(2,3)6-7(9)10-4/h5H,1,6H2,2-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MKLKDUHMZCIBSJ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Pentenoic acid, 3,3-dimethyl-, methyl ester None | Legacy Database |
| LogP | 1.7617 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.19799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.099379688 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.61100000000001 | RDKit |
