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4-Methyl-1,3-Pentadiene
CAS: 926-56-7 | C6H10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
926-56-7
Molecular Formula:
C6H10
Molecular Mass:
82.15 g/mol
Names and Synonyms:
4-Methyl-1,3-Pentadiene
1,3-Pentadiene, 4-methyl-
4-Methyl-1,3-pentadiene
1,1-Dimethylbutadiene
1,1-Dimethyl-1,3-butadiene
2-Methyl-2,4-pentadiene
Identifiers:
SMILES:
C=CC=C(C)C
InChI:
InChI=1S/C6H10/c1-4-5-6(2)3/h4-5H,1H2,2-3H3
Key Properties
Boiling Point
76.5 °C
CAS Common Chemistry
Density
0.72 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 | 82.15 g/mol | CAS Common Chemistry |
| 82.14599999999999 g/mol | RDKit | |
| 82.07825032 g/mol | RDKit | |
| Density | 0.72 g/cm³ | CAS Common Chemistry |
| 0.71814 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 76.5 °C | CAS Common Chemistry |
| Canonical SMILES | C=CC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10/c1-4-5-6(2)3/h4-5H,1H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CJSBUWDGPXGFGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methyl-1,3-pentadiene | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.1386000000000003 | RDKit |
| Molar Refractivity | 29.627999999999986 | RDKit |
