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Molecule
Retene
CAS: 483-65-8 · C18H18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 483-65-8
- Molecular Formula
- C18H18
- Molecular Mass
- 234.34 g/mol
Identifiers
CAS Registry Number
483-65-8
SMILES
Cc1cccc2c1ccc1cc(C(C)C)ccc12
InChI Key
NXLOLUFNDSBYTP-UHFFFAOYSA-N
InChI
InChI=1S/C18H18/c1-12(2)14-7-10-17-15(11-14)8-9-16-13(3)5-4-6-18(16)17/h4-12H,1-3H3
Names and Synonyms
- Retene Synonym
- Phenanthrene, 1-methyl-7-(1-methylethyl)- Synonym
- Retene Synonym
- Phenanthrene, 7-isopropyl-1-methyl- Synonym
- 1-Methyl-7-(1-methylethyl)phenanthrene Synonym
- 7-Isopropyl-1-methylphenanthrene Synonym
- 1-Methyl-7-isopropylphenanthrene Synonym
- NSC 26317 Synonym
- 1-Methyl-7-propan-2-ylphenanthrene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.34 g/mol | CAS Common Chemistry |
| 234.34199999999998 g/mol | RDKit | |
| 234.342 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1252 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Retene | CAS Common Chemistry |
| Boiling Point | 390 °C | CAS Common Chemistry |
| Canonical SMILES | C1=CC2=C3C=CC(=CC3=CC=C2C(=C1)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H18/c1-12(2)14-7-10-17-15(11-14)8-9-16-13(3)5-4-6-18(16)17/h4-12H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NXLOLUFNDSBYTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101 °C | CAS Common Chemistry |
| Name | Retene | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.424820000000004 | RDKit |
| 5.4248 | RDKit | |
| Molar Refractivity | 80.28000000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 234.140850576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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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MW = 234.34 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
