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Decalin
CAS: 91-17-8 | C10H18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
91-17-8
Molecular Formula:
C10H18
Molecular Weight:
138.254 g/mol
Names and Synonyms:
Decalin
Naphthalene, decahydro-
Decahydronaphthalene
Bicyclo[4.4.0]decane
Dec
Naphthan
Perhydronaphthalene
Decalin
Dekalin
Decaline
NSC 406139
Identifiers:
SMILES:
C1CCC2CCCCC2C1
InChI:
InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 138.25 g/mol | Legacy Database |
| density | 0.90 g/cm³ | Legacy Database |
| LogP | 3.3668000000000022 | RDKit |
| wikipedia_url | https://en.wikipedia.org/wiki/Decalin None | Legacy Database |
| cas-boiling-point | 155.5 °C None | Legacy Database |
| cas-canonical-smile | C1CCC2CCCCC2C1 None | Legacy Database |
| cas-density | 0.8965 g/cm3 @ Temp: 22 °C None | Legacy Database |
| cas-inchi | InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2 None | Legacy Database |
| cas-inchi-key | InChIKey=NNBZCPXTIHJBJL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -43 °C None | Legacy Database |
| cas-name | Decalin None | Legacy Database |
| wikipedia-name | Decalin None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.254 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.140850576 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.91600000000002 | RDKit |
