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2,2-Dimethyl-4-Pentenoic Acid
CAS: 16386-93-9 | C7H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16386-93-9
Molecular Formula:
C7H12O2
Molecular Mass:
128.17 g/mol
Names and Synonyms:
2,2-Dimethyl-4-Pentenoic Acid
4-Pentenoic acid, 2,2-dimethyl-
2,2-Dimethyl-4-pentenoic acid
2,2-Dimethylpent-4-enoic acid
Identifiers:
SMILES:
C=CCC(C)(C)C(=O)O
InChI:
InChI=1S/C7H12O2/c1-4-5-7(2,3)6(8)9/h4H,1,5H2,2-3H3,(H,8,9)
Key Properties
Boiling Point
103-105 °C @ Press: 10 Torr
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 |
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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 | 128.17 g/mol | CAS Common Chemistry |
| 128.17099999999996 g/mol | RDKit | |
| 128.083729624 g/mol | RDKit | |
| Boiling Point | 103-105 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(C)(C)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O2/c1-4-5-7(2,3)6(8)9/h4H,1,5H2,2-3H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=BGUAPYRHJPWVEM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2-Dimethyl-4-pentenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.6733 | RDKit |
| Molar Refractivity | 36.230799999999995 | RDKit |
