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Molecule
3-Methyl-1,4-Pentadiene
CAS: 1115-08-8 · C6H10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1115-08-8
- Molecular Formula
- C6H10
- Molecular Mass
- 82.15 g/mol
Identifiers
CAS Registry Number
1115-08-8
SMILES
C=CC(C)C=C
InChI Key
IKQUUYYDRTYXAP-UHFFFAOYSA-N
InChI
InChI=1S/C6H10/c1-4-6(3)5-2/h4-6H,1-2H2,3H3
Names and Synonyms
- 3-Methyl-1,4-Pentadiene Systematic Name
- 1,4-Pentadiene, 3-methyl- Synonym
- 3-Methyl-1,4-pentadiene 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 | |
| Boiling Point | 52 °C | CAS Common Chemistry |
| Canonical SMILES | C=CC(C=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10/c1-4-6(3)5-2/h4-6H,1-2H2,3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IKQUUYYDRTYXAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methyl-1,4-pentadiene | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.9945 | RDKit |
| 1.87 | chempirical lib | |
| Molar Refractivity | 29.557999999999986 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
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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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10.
