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3-Methyl-1-Butene
CAS: 563-45-1 | C5H10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
563-45-1
Molecular Formula:
C5H10
Molecular Mass:
70.13 g/mol
Names and Synonyms:
3-Methyl-1-Butene
1-Butene, 3-methyl-
3-Methyl-1-butene
α-Isoamylene
2-Methyl-3-butene
Isopropylethylene
Isopropylethene
3,3-Dimethylpropene
Identifiers:
SMILES:
C=CC(C)C
InChI:
InChI=1S/C5H10/c1-4-5(2)3/h4-5H,1H2,2-3H3
Key Properties
Boiling Point
20.1 °C
CAS Common Chemistry
Melting Point
-168.5 °C
CAS Common Chemistry
Density
0.62 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 | 70.13 g/mol | CAS Common Chemistry |
| 70.13499999999999 g/mol | RDKit | |
| 70.07825032 g/mol | RDKit | |
| Density | 0.62 g/cm³ | CAS Common Chemistry |
| 0.6213 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 20.1 °C | CAS Common Chemistry |
| Canonical SMILES | C=CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10/c1-4-5(2)3/h4-5H,1H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YHQXBTXEYZIYOV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -168.5 °C | CAS Common Chemistry |
| Name | 3-Methyl-1-butene | 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 | 1.8284 | RDKit |
| Molar Refractivity | 25.03499999999999 | RDKit |
