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Molecule
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 Mass
- 142.20 g/mol
Identifiers
CAS Registry Number
63721-05-1
SMILES
C=CC(C)(C)CC(=O)OC
InChI Key
MKLKDUHMZCIBSJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O2/c1-5-8(2,3)6-7(9)10-4/h5H,1,6H2,2-4H3
Names and Synonyms
- 4-Pentenoic Acid, 3,3-Dimethyl-, Methyl Ester Systematic Name
- 4-Pentenoic acid, 3,3-dimethyl-, methyl ester Synonym
- Methyl 3,3-dimethyl-4-pentenoate Synonym
- 3,3-Dimethyl-4-pentenoic acid methyl ester Synonym
- D 2153 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.20 g/mol | CAS Common Chemistry |
| 142.19799999999998 g/mol | RDKit | |
| 142.198 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CC(C=C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O2/c1-5-8(2,3)6-7(9)10-4/h5H,1,6H2,2-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MKLKDUHMZCIBSJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Pentenoic acid, 3,3-dimethyl-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.7617 | RDKit |
| Molar Refractivity | 40.61100000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 142.099379688 g/mol | RDKit |
| Boiling Point | 59 °C @ 33 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 142.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O2.
