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5-Methyl-1-Hexene
CAS: 3524-73-0 | C7H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3524-73-0
Molecular Formula:
C7H14
Molecular Mass:
98.19 g/mol
Names and Synonyms:
5-Methyl-1-Hexene
1-Hexene, 5-methyl-
5-Methyl-1-hexene
NSC 73927
Identifiers:
SMILES:
C=CCCC(C)C
InChI:
InChI=1S/C7H14/c1-4-5-6-7(2)3/h4,7H,1,5-6H2,2-3H3
Key Properties
Boiling Point
85.3 °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 | 98.19 g/mol | CAS Common Chemistry |
| 98.18899999999998 g/mol | RDKit | |
| 98.109550448 g/mol | RDKit | |
| Density | 0.72 g/cm³ | CAS Common Chemistry |
| 0.7160 g/cm3 @ Temp: 16 °C | CAS Common Chemistry | |
| Boiling Point | 85.3 °C | CAS Common Chemistry |
| Canonical SMILES | C=CCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H14/c1-4-5-6-7(2)3/h4,7H,1,5-6H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JIUFYGIESXPUPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Methyl-1-hexene | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.608600000000001 | RDKit |
| Molar Refractivity | 34.26899999999999 | RDKit |
