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Isobutylbenzene
CAS: 538-93-2 | C10H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
538-93-2
Molecular Formula:
C10H14
Molecular Mass:
134.22 g/mol
Names and Synonyms:
Isobutylbenzene
Benzene, (2-methylpropyl)-
Benzene, isobutyl-
(2-Methylpropyl)benzene
Isobutylbenzene
2-Methyl-1-phenylpropane
iso-Butylbenzene
NSC 24848
i-Butylbenzene
Identifiers:
SMILES:
CC(C)Cc1ccccc1
InChI:
InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
Key Properties
Boiling Point
172.7 °C
CAS Common Chemistry
Melting Point
-51.4 °C
CAS Common Chemistry
Density
0.85 g/cm³
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 | 134.22 g/mol | CAS Common Chemistry |
| 134.22199999999998 g/mol | RDKit | |
| 134.109550448 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8540 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isobutylbenzene | CAS Common Chemistry |
| Boiling Point | 172.7 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KXUHSQYYJYAXGZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -51.4 °C | CAS Common Chemistry |
| Name | Isobutylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.8851000000000013 | RDKit |
| Molar Refractivity | 44.98400000000003 | RDKit |
