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Molecule
Neohexene
CAS: 558-37-2 · C6H12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 558-37-2
- Molecular Formula
- C6H12
- Molecular Mass
- 84.16 g/mol
Identifiers
CAS Registry Number
558-37-2
SMILES
C=CC(C)(C)C
InChI Key
PKXHXOTZMFCXSH-UHFFFAOYSA-N
InChI
InChI=1S/C6H12/c1-5-6(2,3)4/h5H,1H2,2-4H3
Names and Synonyms
- Neohexene Synonym
- Neohexene Synonym
- 1-Butene, 3,3-dimethyl- Synonym
- 3,3-Dimethyl-1-butene Synonym
- 3,3-Dimethylbutene Synonym
- tert-Butylethylene Synonym
- tert-Hexene Synonym
- Trimethylvinylmethane Synonym
- 2,2-Dimethyl-3-butene Synonym
- tert-Butylethene Synonym
- NSC 74119 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Density | 0.65 g/cm³ | CAS Common Chemistry |
| 0.6549 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Molecular Mass | 84.16 g/mol | CAS Common Chemistry |
| 84.16199999999999 g/mol | RDKit | |
| 84.162 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Neohexene | CAS Common Chemistry |
| Boiling Point | 41.2 °C | CAS Common Chemistry |
| Canonical SMILES | C=CC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12/c1-5-6(2,3)4/h5H,1H2,2-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PKXHXOTZMFCXSH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -115.2 °C | CAS Common Chemistry |
| Name | 3,3-Dimethyl-1-butene | CAS Common Chemistry |
| Neohexene | CAS Common Chemistry | |
| Heavy Atom Count | 6 | 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 | 2.2184999999999997 | RDKit |
| 2.2185 | RDKit | |
| 2.23 | chempirical lib | |
| Molar Refractivity | 29.651999999999983 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 84.093900384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 84.16 g/mol; density = 0.650 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12.
