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Molecule
2,3-Dimethylpentane
CAS: 565-59-3 · C7H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 565-59-3
- Molecular Formula
- C7H16
- Molecular Mass
- 100.20 g/mol
Identifiers
CAS Registry Number
565-59-3
SMILES
CCC(C)C(C)C
InChI Key
WGECXQBGLLYSFP-UHFFFAOYSA-N
InChI
InChI=1S/C7H16/c1-5-7(4)6(2)3/h6-7H,5H2,1-4H3
Names and Synonyms
- 2,3-Dimethylpentane Synonym
- Pentane, 2,3-dimethyl- Synonym
- 2,3-Dimethylpentane Synonym
- 3,4-Dimethylpentane Synonym
- NSC 23696 Synonym
- (±)-2,3-Dimethylpentane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Boiling Point | 89.7 °C | CAS Common Chemistry |
| Canonical SMILES | CCC(C)C(C)C | CAS Common Chemistry |
| Molecular Mass | 100.20 g/mol | CAS Common Chemistry |
| 100.20499999999998 g/mol | RDKit | |
| 100.205 g/mol | RDKit | |
| Density | 0.71 g/cm³ | CAS Common Chemistry |
| 0.7117 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,3-Dimethylpentane | CAS Common Chemistry |
| InChI | InChI=1S/C7H16/c1-5-7(4)6(2)3/h6-7H,5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WGECXQBGLLYSFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Dimethylpentane | 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 | 2.6885000000000012 | RDKit |
| 2.6885 | RDKit | |
| Molar Refractivity | 34.292999999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 100.12520051199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 100.20 g/mol; density = 0.710 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H16.
