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N-Butylbenzene
CAS: 104-51-8 | C10H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-51-8
Molecular Formula:
C10H14
Molecular Mass:
134.22 g/mol
Names and Synonyms:
N-Butylbenzene
Benzene, butyl-
Butylbenzene
n-Butylbenzene
1-Phenylbutane
1-Butylbenzene
NSC 8465
Identifiers:
SMILES:
CCCCc1ccccc1
InChI:
InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3
Key Properties
Boiling Point
183.3 °C
CAS Common Chemistry
Melting Point
-87.9 °C
CAS Common Chemistry
Density
0.86 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 | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8601 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Butylbenzene | CAS Common Chemistry |
| Boiling Point | 183.3 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OCKPCBLVNKHBMX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -87.9 °C | CAS Common Chemistry |
| Name | Butylbenzene | CAS Common Chemistry |
| n-Butylbenzene | CAS Common Chemistry | |
| Heavy Atom Count | 10 | 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 | 3.0292000000000012 | RDKit |
| Molar Refractivity | 45.05400000000003 | RDKit |
