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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 Weight:
128.259 g/mol
Names and Synonyms:
3,5-Dimethylheptane
Heptane, 3,5-dimethyl-
3,5-Dimethylheptane
Identifiers:
SMILES:
CCC(C)CC(C)CC
InChI:
InChI=1S/C9H20/c1-5-8(3)7-9(4)6-2/h8-9H,5-7H2,1-4H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.259 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.15650064 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 3.468700000000003 | RDKit |
| molecular_mass | 128.26 g/mol | Legacy Database |
| density | 0.72 g/cm³ | Legacy Database |
| cas-boiling-point | 136 °C None | Legacy Database |
| cas-canonical-smile | CCC(C)CC(C)CC None | Legacy Database |
| cas-density | 0.7199 g/cm3 @ Temp: 420 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H20/c1-5-8(3)7-9(4)6-2/h8-9H,5-7H2,1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DZJTZGHZAWTWGA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3,5-Dimethylheptane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.52700000000001 | RDKit |
