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Neohexene
CAS: 558-37-2 | C6H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
558-37-2
Molecular Formula:
C6H12
Molecular Weight:
84.16199999999999 g/mol
Names and Synonyms:
Neohexene
Synonym
1-Butene, 3,3-dimethyl-
Synonym
3,3-Dimethyl-1-butene
Synonym
3,3-Dimethylbutene
Synonym
Neohexene
Synonym
tert-Butylethylene
Synonym
tert-Hexene
Synonym
Trimethylvinylmethane
Synonym
2,2-Dimethyl-3-butene
Synonym
tert-Butylethene
Synonym
NSC 74119
Synonym
Identifiers:
SMILES:
C=CC(C)(C)C
InChI:
InChI=1S/C6H12/c1-5-6(2,3)4/h5H,1H2,2-4H3
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 | 84.16199999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 84.093900384 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 | 2.2184999999999997 | RDKit |
| molecular_mass | 84.16 g/mol | Legacy Database |
| density | 0.65 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Neohexene None | Legacy Database |
| cas-boiling-point | 41.2 °C None | Legacy Database |
| cas-canonical-smile | C=CC(C)(C)C None | Legacy Database |
| cas-density | 0.6549 g/cm3 @ Temp: 18 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12/c1-5-6(2,3)4/h5H,1H2,2-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PKXHXOTZMFCXSH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -115.2 °C None | Legacy Database |
| cas-name | 3,3-Dimethyl-1-butene None | Legacy Database |
| wikipedia-name | Neohexene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.651999999999983 | RDKit |