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2-Methyl-1,3-Pentadiene
CAS: 1118-58-7 | C6H10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1118-58-7
Molecular Formula:
C6H10
Molecular Mass:
82.15 g/mol
Names and Synonyms:
2-Methyl-1,3-Pentadiene
1,3-Pentadiene, 2-methyl-
2-Methyl-1,3-pentadiene
1,3-Dimethyl-1,3-butadiene
NSC 123452
2,4-Dimethyl-1,3-butadiene
Identifiers:
SMILES:
C=C(C)C=CC
InChI:
InChI=1S/C6H10/c1-4-5-6(2)3/h4-5H,2H2,1,3H3
Key Properties
Boiling Point
75.6-76.0 °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 |
| 0.71896 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 75.6-76.0 °C | CAS Common Chemistry |
| Canonical SMILES | C=C(C=CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10/c1-4-5-6(2)3/h4-5H,2H2,1,3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RCJMVGJKROQDCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-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 |
