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Molecule
Tert-Amylbenzene
CAS: 2049-95-8 · C11H16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2049-95-8
- Molecular Formula
- C11H16
- Molecular Mass
- 148.25 g/mol
Identifiers
CAS Registry Number
2049-95-8
SMILES
CCC(C)(C)c1ccccc1
InChI Key
QHTJSSMHBLGUHV-UHFFFAOYSA-N
InChI
InChI=1S/C11H16/c1-4-11(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
Names and Synonyms
- Tert-Amylbenzene Synonym
- Benzene, (1,1-dimethylpropyl)- Synonym
- Benzene, tert-pentyl- Synonym
- (1,1-Dimethylpropyl)benzene Synonym
- tert-Pentylbenzene Synonym
- tert-Amylbenzene Synonym
- 2-Methyl-2-phenylbutane Synonym
- Hizol P Synonym
- NSC 4025 Synonym
- (2-Methylbutan-2-yl)benzene Synonym
- 2-Methylbutan-2-ylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.25 g/mol | CAS Common Chemistry |
| 148.24899999999997 g/mol | RDKit | |
| 148.249 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8720 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 192.4 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)C(C)(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H16/c1-4-11(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QHTJSSMHBLGUHV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | tert-Amylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.374200000000002 | RDKit |
| 3.3742 | RDKit | |
| 3.22 | chempirical lib | |
| Molar Refractivity | 49.75900000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 148.125200512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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
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Quick conversion
MW = 148.25 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16.
