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Molecule
Heptylcyclohexane
CAS: 5617-41-4 · C13H26
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5617-41-4
- Molecular Formula
- C13H26
- Molecular Mass
- 182.35 g/mol
Identifiers
CAS Registry Number
5617-41-4
SMILES
CCCCCCCC1CCCCC1
InChI Key
MSTLSCNJAHAQNU-UHFFFAOYSA-N
InChI
InChI=1S/C13H26/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h13H,2-12H2,1H3
Names and Synonyms
- Heptylcyclohexane Synonym
- Cyclohexane, heptyl- Synonym
- Heptane, 1-cyclohexyl- Synonym
- Heptylcyclohexane Synonym
- n-Heptylcyclohexane Synonym
- 1-Cyclohexylheptane Synonym
- NSC 102802 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.35 g/mol | CAS Common Chemistry |
| 182.35099999999994 g/mol | RDKit | |
| 182.351 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.8124 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 244 °C | CAS Common Chemistry |
| Canonical SMILES | CCCCCCCC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H26/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h13H,2-12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MSTLSCNJAHAQNU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -30 °C | CAS Common Chemistry |
| Name | Heptylcyclohexane | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.9272000000000045 | RDKit |
| 4.9272 | RDKit | |
| 5.07 | chempirical lib | |
| Molar Refractivity | 59.95100000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 182.203450832 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 = 182.35 g/mol; density = 0.810 g/mL. Edit any field — others recompute live.
