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2,3-Dimethyl-1-Pentene
CAS: 3404-72-6 | C7H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3404-72-6
Molecular Formula:
C7H14
Molecular Mass:
98.19 g/mol
Names and Synonyms:
2,3-Dimethyl-1-Pentene
1-Pentene, 2,3-dimethyl-
2,3-Dimethyl-1-pentene
NSC 74134
Identifiers:
SMILES:
C=C(C)C(C)CC
InChI:
InChI=1S/C7H14/c1-5-7(4)6(2)3/h7H,2,5H2,1,3-4H3
Key Properties
Boiling Point
84.3 °C
CAS Common Chemistry
Melting Point
-134.3 °C
CAS Common Chemistry
Density
0.71 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 |
| 98.189 g/mol | RDKit | |
| 98.109550448 g/mol | RDKit | |
| Density | 0.71 g/cm³ | CAS Common Chemistry |
| 0.7054 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 84.3 °C | CAS Common Chemistry |
| Canonical SMILES | C=C(C)C(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H14/c1-5-7(4)6(2)3/h7H,2,5H2,1,3-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LIMAEKMEXJTSNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -134.3 °C | CAS Common Chemistry |
| Name | 2,3-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 |
