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Tert-Amylbenzene
CAS: 2049-95-8 | C11H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2049-95-8
Molecular Formula:
C11H16
Molecular Weight:
148.24899999999997 g/mol
Names and Synonyms:
Tert-Amylbenzene
Benzene, (1,1-dimethylpropyl)-
Benzene, tert-pentyl-
(1,1-Dimethylpropyl)benzene
tert-Pentylbenzene
tert-Amylbenzene
2-Methyl-2-phenylbutane
Hizol P
NSC 4025
(2-Methylbutan-2-yl)benzene
2-Methylbutan-2-ylbenzene
Identifiers:
SMILES:
CCC(C)(C)c1ccccc1
InChI:
InChI=1S/C11H16/c1-4-11(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 148.25 g/mol | Legacy Database |
| density | 0.87 g/cm³ | Legacy Database |
| cas-boiling-point | 192.4 °C None | Legacy Database |
| cas-canonical-smile | C=1C=CC(=CC1)C(C)(C)CC None | Legacy Database |
| cas-density | 0.8720 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C11H16/c1-4-11(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QHTJSSMHBLGUHV-UHFFFAOYSA-N None | Legacy Database |
| cas-name | tert-Amylbenzene None | Legacy Database |
| LogP | 3.374200000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.24899999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.125200512 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 49.75900000000004 | RDKit |
