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Molecule
(2-Methyl-1-Propen-1-Yl)Benzene
CAS: 768-49-0 · C10H12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 768-49-0
- Molecular Formula
- C10H12
- Molecular Mass
- 132.21 g/mol
Identifiers
CAS Registry Number
768-49-0
SMILES
CC(C)=Cc1ccccc1
InChI Key
BTOVVHWKPVSLBI-UHFFFAOYSA-N
InChI
InChI=1S/C10H12/c1-9(2)8-10-6-4-3-5-7-10/h3-8H,1-2H3
Names and Synonyms
- (2-Methyl-1-Propen-1-Yl)Benzene Synonym
- Benzene, (2-methyl-1-propen-1-yl)- Synonym
- Benzene, (2-methylpropenyl)- Synonym
- Benzene, (2-methyl-1-propenyl)- Synonym
- Benzene, isobutenyl- Synonym
- (2-Methyl-1-propen-1-yl)benzene Synonym
- 1-Propene, 2-methyl-1-phenyl- Synonym
- 1-Phenyl-2-methyl-1-propene Synonym
- β,β-Dimethylstyrene Synonym
- 1,1-Dimethyl-2-phenylethylene Synonym
- 2-Methyl-1-phenyl-1-propene Synonym
- (2-Methylpropenyl)benzene Synonym
- 1-Phenyl-2-methylpropene Synonym
- β-Methylisoallylbenzene Synonym
- 2-Methyl-1-phenylpropene Synonym
- 2-Benzylidenepropane Synonym
- Isobutenylbenzene Synonym
- 2-Methyl-3-phenyl-2-propene Synonym
- β-Dimethylstyrene Synonym
- NSC 163349 Synonym
- (2-Methyl-1-propenyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.21 g/mol | CAS Common Chemistry |
| 132.206 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9006 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 99 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)C=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12/c1-9(2)8-10-6-4-3-5-7-10/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BTOVVHWKPVSLBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -52--51 °C | CAS Common Chemistry |
| Name | (2-Methyl-1-propen-1-yl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.1098000000000017 | RDKit |
| 3.1098 | RDKit | |
| Molar Refractivity | 45.76700000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 132.093900384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 132.21 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12.
