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Molecule
3,5-Dimethylheptane
CAS: 926-82-9 · C9H20
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 926-82-9
- Molecular Formula
- C9H20
- Molecular Mass
- 128.26 g/mol
Identifiers
CAS Registry Number
926-82-9
SMILES
CCC(C)CC(C)CC
InChI Key
DZJTZGHZAWTWGA-UHFFFAOYSA-N
InChI
InChI=1S/C9H20/c1-5-8(3)7-9(4)6-2/h8-9H,5-7H2,1-4H3
Names and Synonyms
- 3,5-Dimethylheptane Synonym
- Heptane, 3,5-dimethyl- Synonym
- 3,5-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 |
| 0.7199 g/cm3 @ 420 °C | CAS Common Chemistry | |
| Boiling Point | 136 °C | CAS Common Chemistry |
| Canonical SMILES | CCC(C)CC(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H20/c1-5-8(3)7-9(4)6-2/h8-9H,5-7H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DZJTZGHZAWTWGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-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
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
