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Molecule
3,3-Dimethylheptane
CAS: 4032-86-4 · C9H20
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4032-86-4
- Molecular Formula
- C9H20
- Molecular Mass
- 128.26 g/mol
Identifiers
CAS Registry Number
4032-86-4
SMILES
CCCCC(C)(C)CC
InChI Key
BVAKDOXCVSMKHE-UHFFFAOYSA-N
InChI
InChI=1S/C9H20/c1-5-7-8-9(3,4)6-2/h5-8H2,1-4H3
Names and Synonyms
- 3,3-Dimethylheptane Synonym
- Heptane, 3,3-dimethyl- Synonym
- 3,3-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 | 0.73 g/cm³ | CAS Common Chemistry |
| 0.7304 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 137.3 °C | CAS Common Chemistry |
| Canonical SMILES | CCCCC(C)(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H20/c1-5-7-8-9(3,4)6-2/h5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BVAKDOXCVSMKHE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,3-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 | 3.6128000000000027 | RDKit |
| 3.6128 | RDKit | |
| 3.76 | chempirical lib | |
| Molar Refractivity | 43.59700000000001 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 = 0.730 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H20.
