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Sec-Butylbenzene
CAS: 135-98-8 | C10H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
135-98-8
Molecular Formula:
C10H14
Molecular Weight:
134.22199999999998 g/mol
Names and Synonyms:
Sec-Butylbenzene
Benzene, (1-methylpropyl)-
Benzene, sec-butyl-
(1-Methylpropyl)benzene
sec-Butylbenzene
2-Phenylbutane
(α-Methylpropyl)benzene
(±)-sec-Butylbenzene
(RS)-2-Phenylbutane
NSC 8466
Identifiers:
SMILES:
CCC(C)c1ccccc1
InChI:
InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.22199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.109550448 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 3.2001000000000017 | RDKit |
| molecular_mass | 134.22 g/mol | Legacy Database |
| density | 0.86 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Sec-Butylbenzene None | Legacy Database |
| cas-boiling-point | 173.5 °C None | Legacy Database |
| cas-canonical-smile | C=1C=CC(=CC1)C(C)CC None | Legacy Database |
| cas-density | 0.8580 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZJMWRROPUADPEA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -82.7 °C None | Legacy Database |
| cas-name | sec-Butylbenzene None | Legacy Database |
| wikipedia-name | sec-Butylbenzene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 45.14800000000003 | RDKit |
