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1,2,3,4,5,6,7,8-Octahydrophenanthrene
CAS: 5325-97-3 | C14H18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5325-97-3
Molecular Formula:
C14H18
Molecular Mass:
186.30 g/mol
Names and Synonyms:
1,2,3,4,5,6,7,8-Octahydrophenanthrene
Phenanthrene, 1,2,3,4,5,6,7,8-octahydro-
1,2,3,4,5,6,7,8-Octahydrophenanthrene
sym-Octahydrophenanthrene
NSC 240
Identifiers:
SMILES:
c1cc2c(c3c1CCCC3)CCCC2
InChI:
InChI=1S/C14H18/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h9-10H,1-8H2
Key Properties
Boiling Point
295 °C
CAS Common Chemistry
Melting Point
16.7 °C
CAS Common Chemistry
Density
1.03 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 | 186.30 g/mol | CAS Common Chemistry |
| 186.29799999999992 g/mol | RDKit | |
| 186.140850576 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.026 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 295 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=C2C(=C3C1CCCC3)CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H18/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h9-10H,1-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YSZLFGZFQTTZIQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 16.7 °C | CAS Common Chemistry |
| Name | 1,2,3,4,5,6,7,8-Octahydrophenanthrene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.444200000000002 | RDKit |
| Molar Refractivity | 59.72600000000004 | RDKit |
