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3-Methyl-1,4-Pentadiene
CAS: 1115-08-8 | C6H10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1115-08-8
Molecular Formula:
C6H10
Molecular Weight:
82.14599999999999 g/mol
Names and Synonyms:
3-Methyl-1,4-Pentadiene
Common Name
3-Methyl-1,4-pentadiene
Synonym
1,4-Pentadiene, 3-methyl-
Synonym
Identifiers:
SMILES:
C=CC(C)C=C
InChI:
InChI=1S/C6H10/c1-4-6(3)5-2/h4-6H,1-2H2,3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 82.14599999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 82.07825032 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.9945 | RDKit |
| molecular_mass | 82.15 g/mol | Legacy Database |
| cas-boiling-point | 52 °C None | Legacy Database |
| cas-canonical-smile | C=CC(C=C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H10/c1-4-6(3)5-2/h4-6H,1-2H2,3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=IKQUUYYDRTYXAP-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Methyl-1,4-pentadiene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.557999999999986 | RDKit |