Back to Search
Molecule
Isopentylbenzene
CAS: 2049-94-7 · C11H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2049-94-7
- Molecular Formula
- C11H16
- Molecular Mass
- 148.25 g/mol
Identifiers
CAS Registry Number
2049-94-7
SMILES
CC(C)CCc1ccccc1
InChI Key
XNXIYYFOYIUJIW-UHFFFAOYSA-N
InChI
InChI=1S/C11H16/c1-10(2)8-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
Names and Synonyms
- Isopentylbenzene Synonym
- Benzene, (3-methylbutyl)- Synonym
- Benzene, isopentyl- Synonym
- Benzene, isoamyl- Synonym
- (3-Methylbutyl)benzene Synonym
- Isopentylbenzene Synonym
- 2-Methyl-4-phenylbutane Synonym
- 3-Methyl-1-phenylbutane Synonym
- Isoamylbenzene Synonym
- 1-Phenyl-3-methylbutane Synonym
- NSC 62142 Synonym
- 1-Isopentylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.25 g/mol | CAS Common Chemistry |
| 148.249 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.855 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 195 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H16/c1-10(2)8-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XNXIYYFOYIUJIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isopentylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.2752000000000017 | RDKit |
| 3.2752 | RDKit | |
| 3.22 | chempirical lib | |
| Molar Refractivity | 49.60100000000004 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
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.
External Resources
Convert
Quick conversion
MW = 148.25 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16.
