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Molecule
4-Methyl-1-Hexene
CAS: 3769-23-1 · C7H14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3769-23-1
- Molecular Formula
- C7H14
- Molecular Mass
- 98.19 g/mol
Identifiers
CAS Registry Number
3769-23-1
SMILES
C=CCC(C)CC
InChI Key
SUWJESCICIOQHO-UHFFFAOYSA-N
InChI
InChI=1S/C7H14/c1-4-6-7(3)5-2/h4,7H,1,5-6H2,2-3H3
Names and Synonyms
- 4-Methyl-1-Hexene Synonym
- 1-Hexene, 4-methyl- Synonym
- 4-Methyl-1-hexene Synonym
- (±)-4-Methyl-1-hexene Synonym
- (R,S)-4-Methyl-1-hexene Synonym
- NSC 73926 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.19 g/mol | CAS Common Chemistry |
| 98.189 g/mol | RDKit | |
| Density | 0.70 g/cm³ | CAS Common Chemistry |
| 0.6969 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 86.7 °C | CAS Common Chemistry |
| Canonical SMILES | C=CCC(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H14/c1-4-6-7(3)5-2/h4,7H,1,5-6H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SUWJESCICIOQHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -141.5 °C | CAS Common Chemistry |
| Name | 4-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 |
| 2.6086 | RDKit | |
| 2.62 | chempirical lib | |
| Molar Refractivity | 34.26899999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 98.109550448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 98.19 g/mol; density = 0.700 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14.
