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2,2-Dimethylpentanoic Acid
CAS: 1185-39-3 | C7H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1185-39-3
Molecular Formula:
C7H14O2
Molecular Weight:
130.18699999999998 g/mol
Names and Synonyms:
2,2-Dimethylpentanoic Acid
Pentanoic acid, 2,2-dimethyl-
Valeric acid, 2,2-dimethyl-
2,2-Dimethylpentanoic acid
2,2-Dimethylvaleric acid
α,α-Dimethylvaleric acid
NSC 61983
Identifiers:
SMILES:
CCCC(C)(C)C(=O)O
InChI:
InChI=1S/C7H14O2/c1-4-5-7(2,3)6(8)9/h4-5H2,1-3H3,(H,8,9)
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 | 130.18699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.099379688 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 37.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.8973 | RDKit |
| molecular_mass | 130.19 g/mol | Legacy Database |
| density | 0.88 g/cm³ | Legacy Database |
| cas-boiling-point | 101-102 °C @ Press: 11 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)C(C)(C)CCC None | Legacy Database |
| cas-density | 0.8833 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H14O2/c1-4-5-7(2,3)6(8)9/h4-5H2,1-3H3,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=ZRYCZAWRXHAAPZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 71 °C None | Legacy Database |
| cas-name | 2,2-Dimethylpentanoic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.32479999999999 | RDKit |
