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Dimethylbutadiene
CAS: 513-81-5 | C6H10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
513-81-5
Molecular Formula:
C6H10
Molecular Mass:
82.15 g/mol
Names and Synonyms:
Dimethylbutadiene
1,3-Butadiene, 2,3-dimethyl-
2,3-Dimethyl-1,3-butadiene
Biisopropenyl
Diisopropenyl
2,3-Dimethylbutadiene
2,3-Dimethylenebutane
NSC 8656
2,3-Dimethylbuta-1,2-diene
2,3-Dimethyl-1,3-butdiene
Identifiers:
SMILES:
C=C(C)C(=C)C
InChI:
InChI=1S/C6H10/c1-5(2)6(3)4/h1,3H2,2,4H3
Key Properties
Boiling Point
68.8 °C
CAS Common Chemistry
Melting Point
-76 °C
CAS Common Chemistry
Density
0.73 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 | 0.73 g/cm³ | CAS Common Chemistry |
| 0.7304 g/cm3 @ Temp: 16.5 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dimethylbutadiene | CAS Common Chemistry |
| Boiling Point | 68.8 °C | CAS Common Chemistry |
| Canonical SMILES | C=C(C(=C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10/c1-5(2)6(3)4/h1,3H2,2,4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SDJHPPZKZZWAKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -76 °C | CAS Common Chemistry |
| Name | 2,3-Dimethyl-1,3-butadiene | CAS Common Chemistry |
| Dimethylbutadiene | 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 |
