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2,4,4-Trimethyl-1-Pentene
CAS: 107-39-1 | C8H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-39-1
Molecular Formula:
C8H16
Molecular Weight:
112.21599999999998 g/mol
Names and Synonyms:
2,4,4-Trimethyl-1-Pentene
NSC 8701
NSC 73942
1-Methyl-1-neopentylethylene
2,2,4-Trimethyl-4-pentene
2,4,4-Trimethyl-1-pentene
1-Pentene, 2,4,4-trimethyl-
Identifiers:
SMILES:
C=C(C)CC(C)(C)C
InChI:
InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 112.22 g/mol | Legacy Database |
| density | 0.72 g/cm³ | Legacy Database |
| cas-boiling-point | 101.4 °C None | Legacy Database |
| cas-canonical-smile | C=C(C)CC(C)(C)C None | Legacy Database |
| cas-density | 0.7150 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FXNDIJDIPNCZQJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -93.5 °C None | Legacy Database |
| cas-name | 2,4,4-Trimethyl-1-pentene None | Legacy Database |
| LogP | 2.9987000000000013 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 112.21599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.12520051199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.886 | RDKit |
