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2,2,4-Trimethyl-1,2-Dihydroquinoline
CAS: 147-47-7 | C12H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 147-47-7
- Molecular Formula
- C12H15N
- Molecular Mass
- 173.26 g/mol
Identifiers
CAS Registry Number
147-47-7
SMILES
CC1=CC(C)(C)Nc2ccccc21
InChI Key
ZNRLMGFXSPUZNR-UHFFFAOYSA-N
InChI
InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3
Names and Synonyms
- 2,2,4-Trimethyl-1,2-Dihydroquinoline Systematic Name
- Quinoline, 1,2-dihydro-2,2,4-trimethyl- Synonym
- 2,2,4-Trimethyl-1,2-dihydroquinone Synonym
- Polnox R Synonym
- Good-rite 3140 Synonym
- Hydroquin Synonym
- NSC 4175 Synonym
- 1,2-Dihydro-2,2,4-trimethylquinolene Synonym
- Antioxidant FR-SB Synonym
- Antioxidant DQ Synonym
- 2,2,4-Trimethyl-1H-quinoline Synonym
- ASM-TMQ Synonym
- 1,2-Dihydro-2,2,4-trimethylquinoline Synonym
- 2,2,4-Trimethyl-1,2-dihydroquinoline Synonym
- Acetone anil (quinoline derivative) Synonym
- Acetone anil Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.26 g/mol | CAS Common Chemistry |
| 173.25900000000001 g/mol | RDKit | |
| 173.259 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.08 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 260 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)NC(C=C2C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZNRLMGFXSPUZNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120 °C | CAS Common Chemistry |
| Name | 2,2,4-Trimethyl-1,2-dihydroquinoline | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 3.2940000000000014 | RDKit |
| 3.294 | RDKit | |
| Molar Refractivity | 57.794700000000034 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 173.12044948 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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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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Related
Related molecules
Other compounds with formula C12H15N.
