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Molecule
(±)-2,4-Dimethylheptane
CAS: 2213-23-2 · C9H20
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2213-23-2
- Molecular Formula
- C9H20
- Molecular Mass
- 128.26 g/mol
Identifiers
CAS Registry Number
2213-23-2
SMILES
CCCC(C)CC(C)C
InChI Key
AUKVIBNBLXQNIZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H20/c1-5-6-9(4)7-8(2)3/h8-9H,5-7H2,1-4H3
Names and Synonyms
- (±)-2,4-Dimethylheptane Systematic Name
- Heptane, 2,4-dimethyl- Synonym
- 2,4-Dimethylheptane Synonym
- (±)-2,4-Dimethylheptane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.26 g/mol | CAS Common Chemistry |
| 128.259 g/mol | RDKit | |
| Density | 0.72 g/cm³ | CAS Common Chemistry |
| 0.7206 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 132.9 °C | CAS Common Chemistry |
| Canonical SMILES | CCCC(C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H20/c1-5-6-9(4)7-8(2)3/h8-9H,5-7H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AUKVIBNBLXQNIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (±)-2,4-Dimethylheptane | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.468700000000003 | RDKit |
| 3.4687 | RDKit | |
| 3.76 | chempirical lib | |
| Molar Refractivity | 43.52700000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 128.15650064 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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MW = 128.26 g/mol; density = 0.720 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H20.
