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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 Mass:
84.16 g/mol
Names and Synonyms:
Neohexene
1-Butene, 3,3-dimethyl-
3,3-Dimethyl-1-butene
3,3-Dimethylbutene
Neohexene
tert-Butylethylene
tert-Hexene
Trimethylvinylmethane
2,2-Dimethyl-3-butene
tert-Butylethene
NSC 74119
Identifiers:
SMILES:
C=CC(C)(C)C
InChI:
InChI=1S/C6H12/c1-5-6(2,3)4/h5H,1H2,2-4H3
Key Properties
Boiling Point
41.2 °C
CAS Common Chemistry
Melting Point
-115.2 °C
CAS Common Chemistry
Density
0.65 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 | 84.16 g/mol | CAS Common Chemistry |
| 84.16199999999999 g/mol | RDKit | |
| 84.093900384 g/mol | RDKit | |
| Density | 0.65 g/cm³ | CAS Common Chemistry |
| 0.6549 g/cm3 @ Temp: 18 °C | CAS Common Chemistry | |
| 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 |
| Molar Refractivity | 29.651999999999983 | RDKit |
