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Molecule
Sec-Butylbenzene
CAS: 135-98-8 · C10H14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 135-98-8
- Molecular Formula
- C10H14
- Molecular Mass
- 134.22 g/mol
Identifiers
CAS Registry Number
135-98-8
SMILES
CCC(C)c1ccccc1
InChI Key
ZJMWRROPUADPEA-UHFFFAOYSA-N
InChI
InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
Names and Synonyms
- Sec-Butylbenzene Synonym
- Benzene, (1-methylpropyl)- Synonym
- Benzene, sec-butyl- Synonym
- (1-Methylpropyl)benzene Synonym
- sec-Butylbenzene Synonym
- 2-Phenylbutane Synonym
- (α-Methylpropyl)benzene Synonym
- (±)-sec-Butylbenzene Synonym
- (RS)-2-Phenylbutane Synonym
- NSC 8466 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.22 g/mol | CAS Common Chemistry |
| 134.22199999999998 g/mol | RDKit | |
| 134.222 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8580 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sec-Butylbenzene | CAS Common Chemistry |
| Boiling Point | 173.5 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)C(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZJMWRROPUADPEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -82.7 °C | CAS Common Chemistry |
| Name | sec-Butylbenzene | 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 | 3.2001000000000017 | RDKit |
| 3.2001 | RDKit | |
| Molar Refractivity | 45.14800000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 134.109550448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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
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MW = 134.22 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14.
