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Neopentane
CAS: 463-82-1 | C5H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
463-82-1
Molecular Formula:
C5H12
Molecular Weight:
72.151 g/mol
Names and Synonyms:
Neopentane
Common Name
1,1,1-Trimethylethane
Synonym
Tetramethylmethane
Synonym
tert-Pentane
Synonym
Neopentane
Synonym
2,2-Dimethylpropane
Synonym
Propane, 2,2-dimethyl-
Synonym
Identifiers:
SMILES:
CC(C)(C)C
InChI:
InChI=1S/C5H12/c1-5(2,3)4/h1-4H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 72.151 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 72.093900384 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.0524 | RDKit |
| molecular_mass | 72.15 g/mol | Legacy Database |
| density | 0.61 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Neopentane None | Legacy Database |
| cas-boiling-point | 9.5 °C None | Legacy Database |
| cas-canonical-smile | CC(C)(C)C None | Legacy Database |
| cas-density | 0.613 g/cm3 @ Temp: 0 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H12/c1-5(2,3)4/h1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CRSOQBOWXPBRES-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -16.6 °C None | Legacy Database |
| cas-name | Neopentane None | Legacy Database |
| wikipedia-name | Neopentane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.12899999999999 | RDKit |