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2,3,3-Trimethyl-1-Butene
CAS: 594-56-9 | C7H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
594-56-9
Molecular Formula:
C7H14
Molecular Weight:
98.18899999999998 g/mol
Names and Synonyms:
2,3,3-Trimethyl-1-Butene
1-Butene, 2,3,3-trimethyl-
2,3,3-Trimethyl-1-butene
Triptene
1-Methyl-1-tert-butylethylene
2,3,3-Trimethylbutene
2-tert-Butylpropene
1-Methyl-1-tert-butylethene
1-tert-Butyl-1-methylethylene
2,2,3-Trimethylbutene
NSC 73922
Identifiers:
SMILES:
C=C(C)C(C)(C)C
InChI:
InChI=1S/C7H14/c1-6(2)7(3,4)5/h1H2,2-5H3
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 | 98.18899999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 98.109550448 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 | 2.608600000000001 | RDKit |
| molecular_mass | 98.19 g/mol | Legacy Database |
| density | 0.72 g/cm³ | Legacy Database |
| cas-boiling-point | 77.9 °C None | Legacy Database |
| cas-canonical-smile | C=C(C)C(C)(C)C None | Legacy Database |
| cas-density | 0.7235 g/cm3 @ Temp: 40 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H14/c1-6(2)7(3,4)5/h1H2,2-5H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AUYRUAVCWOAHQN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -109.9 °C None | Legacy Database |
| cas-name | 2,3,3-Trimethyl-1-butene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.26899999999999 | RDKit |
