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Molecule
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
Identifiers
CAS Registry Number
5325-97-3
SMILES
c1cc2c(c3c1CCCC3)CCCC2
InChI Key
YSZLFGZFQTTZIQ-UHFFFAOYSA-N
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
Names and Synonyms
- 1,2,3,4,5,6,7,8-Octahydrophenanthrene Synonym
- Phenanthrene, 1,2,3,4,5,6,7,8-octahydro- Synonym
- 1,2,3,4,5,6,7,8-Octahydrophenanthrene Synonym
- sym-Octahydrophenanthrene Synonym
- NSC 240 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.30 g/mol | CAS Common Chemistry |
| 186.29799999999992 g/mol | RDKit | |
| 186.298 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.026 g/cm3 @ 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 |
| 3.4442 | RDKit | |
| Molar Refractivity | 59.72600000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 186.140850576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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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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Quick conversion
MW = 186.30 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
