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1,1,4,4,6-Pentamethyl-1,2,3,4-Tetrahydronaphthalene
CAS: 6683-48-3 | C15H22
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6683-48-3
Molecular Formula:
C15H22
Molecular Mass:
202.34 g/mol
Names and Synonyms:
1,1,4,4,6-Pentamethyl-1,2,3,4-Tetrahydronaphthalene
Naphthalene, 1,2,3,4-tetrahydro-1,1,4,4,6-pentamethyl-
1,2,3,4-Tetrahydro-1,1,4,4,6-pentamethylnaphthalene
1,1,4,4,6-Pentamethyl-1,2,3,4-tetrahydronaphthalene
1,1,4,4,6-Pentamethyl-2,3-dihydronaphthalene
Identifiers:
SMILES:
Cc1ccc2c(c1)C(C)(C)CCC2(C)C
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
Key Properties
Boiling Point
78 °C @ Press: 1.5 Torr
CAS Common Chemistry
Melting Point
29 °C
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 | 202.34 g/mol | CAS Common Chemistry |
| 202.34099999999995 g/mol | RDKit | |
| 202.172150704 g/mol | RDKit | |
| Boiling Point | 78 °C @ Press: 1.5 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 66.46500000000005 | RDKit |
