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Molecule
Neopentane
CAS: 463-82-1 · C5H12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 463-82-1
- Molecular Formula
- C5H12
- Molecular Mass
- 72.15 g/mol
Identifiers
CAS Registry Number
463-82-1
SMILES
CC(C)(C)C
InChI Key
CRSOQBOWXPBRES-UHFFFAOYSA-N
InChI
InChI=1S/C5H12/c1-5(2,3)4/h1-4H3
Names and Synonyms
- Neopentane Common Name
- Propane, 2,2-dimethyl- Synonym
- 2,2-Dimethylpropane Synonym
- Neopentane Synonym
- tert-Pentane Synonym
- Tetramethylmethane Synonym
- 1,1,1-Trimethylethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 72.15 g/mol | CAS Common Chemistry |
| 72.151 g/mol | RDKit | |
| Density | 0.61 g/cm³ | CAS Common Chemistry |
| 0.613 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Neopentane | CAS Common Chemistry |
| Boiling Point | 9.5 °C | CAS Common Chemistry |
| Canonical SMILES | CC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H12/c1-5(2,3)4/h1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CRSOQBOWXPBRES-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -16.6 °C | CAS Common Chemistry |
| Name | Neopentane | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.0524 | RDKit |
| 2.2 | chempirical lib | |
| Molar Refractivity | 25.12899999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 72.093900384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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 = 72.15 g/mol; density = 0.610 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12.
