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Molecule
1,1,4,4-Tetramethyl-1,2,3,4-Tetrahydronaphthalene
CAS: 6683-46-1 · C14H20
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6683-46-1
- Molecular Formula
- C14H20
- Molecular Mass
- 188.31 g/mol
Identifiers
CAS Registry Number
6683-46-1
SMILES
CC1(C)CCC(C)(C)c2ccccc21
InChI Key
CCQKWSZYTOCEIB-UHFFFAOYSA-N
InChI
InChI=1S/C14H20/c1-13(2)9-10-14(3,4)12-8-6-5-7-11(12)13/h5-8H,9-10H2,1-4H3
Names and Synonyms
- 1,1,4,4-Tetramethyl-1,2,3,4-Tetrahydronaphthalene Synonym
- Naphthalene, 1,2,3,4-tetrahydro-1,1,4,4-tetramethyl- Synonym
- 1,2,3,4-Tetrahydro-1,1,4,4-tetramethylnaphthalene Synonym
- 1,1,4,4-Tetramethyltetralin Synonym
- 1,1,4,4-Tetramethyl-1,2,3,4-tetrahydronaphthalene Synonym
- NSC 17400 Synonym
- 1,1,4,4-Tetramethyl-2,3-dihydronaphthalene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.31 g/mol | CAS Common Chemistry |
| 188.31400000000002 g/mol | RDKit | |
| 188.314 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9482 g/cm3 @ 27 °C | CAS Common Chemistry | |
| Boiling Point | 82-84 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)C(C)(C)CCC2(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H20/c1-13(2)9-10-14(3,4)12-8-6-5-7-11(12)13/h5-8H,9-10H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CCQKWSZYTOCEIB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-120 °C | CAS Common Chemistry |
| Name | 1,1,4,4-Tetramethyl-1,2,3,4-tetrahydronaphthalene | 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 | 4.035600000000003 | RDKit |
| 4.0356 | RDKit | |
| 4.14 | chempirical lib | |
| Molar Refractivity | 61.72800000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 188.15650064 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 188.31 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
