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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 Mass:
112.22 g/mol
Names and Synonyms:
2,4,4-Trimethyl-1-Pentene
1-Pentene, 2,4,4-trimethyl-
2,4,4-Trimethyl-1-pentene
2,2,4-Trimethyl-4-pentene
1-Methyl-1-neopentylethylene
NSC 73942
NSC 8701
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
Key Properties
Boiling Point
101.4 °C
CAS Common Chemistry
Melting Point
-93.5 °C
CAS Common Chemistry
Density
0.72 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 | 112.22 g/mol | CAS Common Chemistry |
| 112.21599999999998 g/mol | RDKit | |
| 112.12520051199999 g/mol | RDKit | |
| Density | 0.72 g/cm³ | CAS Common Chemistry |
| 0.7150 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 101.4 °C | CAS Common Chemistry |
| Canonical SMILES | C=C(C)CC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FXNDIJDIPNCZQJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -93.5 °C | CAS Common Chemistry |
| Name | 2,4,4-Trimethyl-1-pentene | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.9987000000000013 | RDKit |
| Molar Refractivity | 38.886 | RDKit |
