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Molecule
1,1,4,4,6-Pentamethyl-1,2,3,4-Tetrahydronaphthalene
CAS: 6683-48-3 · C15H22
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6683-48-3
- Molecular Formula
- C15H22
- Molecular Mass
- 202.34 g/mol
Identifiers
CAS Registry Number
6683-48-3
SMILES
Cc1ccc2c(c1)C(C)(C)CCC2(C)C
InChI Key
AISXBZVAYNUAKB-UHFFFAOYSA-N
InChI
InChI=1S/C15H22/c1-11-6-7-12-13(10-11)15(4,5)9-8-14(12,2)3/h6-7,10H,8-9H2,1-5H3
Names and Synonyms
- 1,1,4,4,6-Pentamethyl-1,2,3,4-Tetrahydronaphthalene Synonym
- Naphthalene, 1,2,3,4-tetrahydro-1,1,4,4,6-pentamethyl- Synonym
- 1,2,3,4-Tetrahydro-1,1,4,4,6-pentamethylnaphthalene Synonym
- 1,1,4,4,6-Pentamethyl-1,2,3,4-tetrahydronaphthalene Synonym
- 1,1,4,4,6-Pentamethyl-2,3-dihydronaphthalene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.34 g/mol | CAS Common Chemistry |
| 202.34099999999995 g/mol | RDKit | |
| 202.341 g/mol | RDKit | |
| Canonical SMILES | C=1C=C2C(=CC1C)C(C)(C)CCC2(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H22/c1-11-6-7-12-13(10-11)15(4,5)9-8-14(12,2)3/h6-7,10H,8-9H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AISXBZVAYNUAKB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29 °C | CAS Common Chemistry |
| Name | 1,1,4,4,6-Pentamethyl-1,2,3,4-tetrahydronaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 4.344020000000004 | RDKit |
| 4.344 | RDKit | |
| 4.53 | chempirical lib | |
| Molar Refractivity | 66.46500000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 202.172150704 g/mol | RDKit |
| Boiling Point | 78 °C @ 1.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
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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MW = 202.34 g/mol. Edit any field — others recompute live.
