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Pivalic Acid
CAS: 75-98-9 | C5H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75-98-9
Molecular Formula:
C5H10O2
Molecular Mass:
102.13 g/mol
Names and Synonyms:
Pivalic Acid
Propanoic acid, 2,2-dimethyl-
Pivalic acid
2,2-Dimethylpropanoic acid
α,α-Dimethylpropionic acid
Neopentanoic acid
Trimethylacetic acid
2,2-Dimethylpropionic acid
tert-Pentanoic acid
2,2,2-Trimethylacetic acid
Versatic 5 acid
Trimethylmethanecarboxylic acid
NSC 65449
Neovaleric acid
Versatic Acid 5
Identifiers:
SMILES:
CC(C)(C)C(=O)O
InChI:
InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)
Key Properties
Boiling Point
163.8 °C
CAS Common Chemistry
Melting Point
35.5 °C
CAS Common Chemistry
Density
0.91 g/cm³
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 |
|---|
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 | 102.13 g/mol | CAS Common Chemistry |
| 102.13299999999998 g/mol | RDKit | |
| 102.06807956 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.905 g/cm3 @ Temp: 50 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pivalic_acid | CAS Common Chemistry |
| Boiling Point | 163.8 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=IUGYQRQAERSCNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35.5 °C | CAS Common Chemistry |
| Name | Pivalic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.1171 | RDKit |
| Molar Refractivity | 27.090799999999987 | RDKit |
