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2,4-Dimethyl-1-Pentene
CAS: 2213-32-3 | C7H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2213-32-3
Molecular Formula:
C7H14
Molecular Mass:
98.19 g/mol
Names and Synonyms:
2,4-Dimethyl-1-Pentene
1-Pentene, 2,4-dimethyl-
2,4-Dimethyl-1-pentene
NSC 74135
Identifiers:
SMILES:
C=C(C)CC(C)C
InChI:
InChI=1S/C7H14/c1-6(2)5-7(3)4/h7H,1,5H2,2-4H3
Key Properties
Boiling Point
81.6 °C
CAS Common Chemistry
Melting Point
-124.1 °C
CAS Common Chemistry
Density
0.69 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 | 98.19 g/mol | CAS Common Chemistry |
| 98.18899999999998 g/mol | RDKit | |
| 98.109550448 g/mol | RDKit | |
| Density | 0.69 g/cm³ | CAS Common Chemistry |
| 0.6937 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 81.6 °C | CAS Common Chemistry |
| Canonical SMILES | C=C(C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H14/c1-6(2)5-7(3)4/h7H,1,5H2,2-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LXQPBCHJNIOMQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -124.1 °C | CAS Common Chemistry |
| Name | 2,4-Dimethyl-1-pentene | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 2.608600000000001 | RDKit |
| Molar Refractivity | 34.26899999999999 | RDKit |
