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Isoprene
CAS: 78-79-5 | C5H8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78-79-5
Molecular Formula:
C5H8
Molecular Mass:
68.12 g/mol
Names and Synonyms:
Isoprene
1,3-Butadiene, 2-methyl-
Isoprene
2-Methyl-1,3-butadiene
β-Methylbivinyl
2-Methylbutadiene
Isopentadiene
3-Methyl-1,3-butadiene
NSC 9237
Identifiers:
SMILES:
C=CC(=C)C
InChI:
InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3
Key Properties
Boiling Point
34.067 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-145.95 °C
CAS Common Chemistry
Density
0.68 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 | 68.12 g/mol | CAS Common Chemistry |
| 68.119 g/mol | RDKit | |
| 68.062600256 g/mol | RDKit | |
| Density | 0.68 g/cm³ | CAS Common Chemistry |
| 0.681 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isoprene | CAS Common Chemistry |
| Boiling Point | 34.067 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | C=CC(=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RRHGJUQNOFWUDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -145.95 °C | CAS Common Chemistry |
| Name | Isoprene | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 1.7485 | RDKit |
| Molar Refractivity | 25.01099999999999 | RDKit |
