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Molecule
Dimethylbutadiene
CAS: 513-81-5 · C6H10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 513-81-5
- Molecular Formula
- C6H10
- Molecular Mass
- 82.15 g/mol
Identifiers
CAS Registry Number
513-81-5
SMILES
C=C(C)C(=C)C
InChI Key
SDJHPPZKZZWAKF-UHFFFAOYSA-N
InChI
InChI=1S/C6H10/c1-5(2)6(3)4/h1,3H2,2,4H3
Names and Synonyms
- Dimethylbutadiene Common Name
- 1,3-Butadiene, 2,3-dimethyl- Synonym
- 2,3-Dimethyl-1,3-butadiene Synonym
- Biisopropenyl Synonym
- Diisopropenyl Synonym
- 2,3-Dimethylbutadiene Synonym
- 2,3-Dimethylenebutane Synonym
- NSC 8656 Synonym
- 2,3-Dimethylbuta-1,2-diene Synonym
- 2,3-Dimethyl-1,3-butdiene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 82.15 g/mol | CAS Common Chemistry |
| 82.14599999999999 g/mol | RDKit | |
| 82.146 g/mol | RDKit | |
| Density | 0.73 g/cm³ | CAS Common Chemistry |
| 0.7304 g/cm3 @ 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 |
| 2.1386 | RDKit | |
| Molar Refractivity | 29.627999999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 82.07825032 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 82.15 g/mol; density = 0.730 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10.
