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3-Methyl-1-Pentene
CAS: 760-20-3 | C6H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
760-20-3
Molecular Formula:
C6H12
Molecular Weight:
84.16199999999999 g/mol
Names and Synonyms:
3-Methyl-1-Pentene
NSC 73909
(RS)-3-Methyl-1-pentene
3-Ethyl-1-butene
sec-Butylethene
3-Methyl-1-pentene
1-Pentene, 3-methyl-
Identifiers:
SMILES:
C=CC(C)CC
InChI:
InChI=1S/C6H12/c1-4-6(3)5-2/h4,6H,1,5H2,2-3H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 84.16199999999999 g/mol | RDKit |
| Exact | Exact Molecular Weight | 84.093900384 g/mol | RDKit |
| Heavy | Heavy Atom Count | 6 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 0.0 Ų | RDKit |
| Physical Properties | LogP | 2.2184999999999997 | RDKit |
| molecular_mass | 84.16 g/mol | Legacy Database | |
| density | 0.07 g/cm³ | Legacy Database | |
| cas-boiling-point | 54.2 °C | Legacy Database | |
| cas-canonical-smile | C=CC(C)CC | Legacy Database | |
| cas-density | 0.06700 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C6H12/c1-4-6(3)5-2/h4,6H,1,5H2,2-3H3 | Legacy Database | |
| cas-inchi-key | InChIKey=LDTAOIUHUHHCMU-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | -153 °C | Legacy Database | |
| cas-name | 3-Methyl-1-pentene | Legacy Database | |
| Molar | Molar Refractivity | 29.651999999999983 | RDKit |
