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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 Mass:
138.25 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
Key Properties
Boiling Point
155.5 °C
CAS Common Chemistry
Melting Point
-43 °C
CAS Common Chemistry
Density
0.90 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.25 g/mol | CAS Common Chemistry |
| 138.254 g/mol | RDKit | |
| 138.140850576 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.8965 g/cm3 @ Temp: 22 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Decalin | CAS Common Chemistry |
| Boiling Point | 155.5 °C | CAS Common Chemistry |
| Canonical SMILES | C1CCC2CCCCC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NNBZCPXTIHJBJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -43 °C | CAS Common Chemistry |
| Name | Decalin | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.3668000000000022 | RDKit |
| Molar Refractivity | 43.91600000000002 | RDKit |
