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4-Methyl-1-Pentene
CAS: 691-37-2 | C6H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
691-37-2
Molecular Formula:
C6H12
Molecular Mass:
84.16 g/mol
Names and Synonyms:
4-Methyl-1-Pentene
1-Pentene, 4-methyl-
4-Methyl-1-pentene
Isobutylethene
4-Methylpentene-1
NSC 15091
4-Methyl-1-amylene
Identifiers:
SMILES:
C=CCC(C)C
InChI:
InChI=1S/C6H12/c1-4-5-6(2)3/h4,6H,1,5H2,2-3H3
Key Properties
Boiling Point
53.9 °C
CAS Common Chemistry
Melting Point
-153.6 °C
CAS Common Chemistry
Density
0.67 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 | 84.16 g/mol | CAS Common Chemistry |
| 84.16199999999999 g/mol | RDKit | |
| 84.093900384 g/mol | RDKit | |
| Density | 0.67 g/cm³ | CAS Common Chemistry |
| 0.6718 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Methyl-1-pentene | CAS Common Chemistry |
| Boiling Point | 53.9 °C | CAS Common Chemistry |
| Canonical SMILES | C=CCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12/c1-4-5-6(2)3/h4,6H,1,5H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WSSSPWUEQFSQQG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -153.6 °C | CAS Common Chemistry |
| Name | 4-Methyl-1-pentene | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.2184999999999997 | RDKit |
| Molar Refractivity | 29.651999999999983 | RDKit |
