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3-Methylenepentane
CAS: 760-21-4 | C6H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
760-21-4
Molecular Formula:
C6H12
Molecular Weight:
84.16199999999999 g/mol
Names and Synonyms:
3-Methylenepentane
Common Name
3-Methylidenepentane
Synonym
NSC 74120
Synonym
1,1-Diethylethylene
Synonym
1,1-Diethylethene
Synonym
2-Ethyl-1-butene
Synonym
3-Methylenepentane
Synonym
1-Butene, 2-ethyl-
Synonym
Pentane, 3-methylene-
Synonym
Identifiers:
SMILES:
C=C(CC)CC
InChI:
InChI=1S/C6H12/c1-4-6(3)5-2/h3-5H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 84.16 g/mol | Legacy Database |
| density | 1.03 g/cm³ | Legacy Database |
| cas-boiling-point | 64.7 °C None | Legacy Database |
| cas-canonical-smile | C=C(CC)CC None | Legacy Database |
| cas-density | 1.028 g/cm3 @ Temp: 21 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12/c1-4-6(3)5-2/h3-5H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RYKZRKKEYSRDNF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -131.5 °C None | Legacy Database |
| cas-name | 3-Methylenepentane None | Legacy Database |
| LogP | 2.3626000000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 84.16199999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 84.093900384 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.721999999999984 | RDKit |