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Molecule
4-Phenyl-1-Butene
CAS: 768-56-9 · C10H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 768-56-9
- Molecular Formula
- C10H12
- Molecular Mass
- 132.21 g/mol
Identifiers
CAS Registry Number
768-56-9
SMILES
C=CCCc1ccccc1
InChI Key
PBGVMIDTGGTBFS-UHFFFAOYSA-N
InChI
InChI=1S/C10H12/c1-2-3-7-10-8-5-4-6-9-10/h2,4-6,8-9H,1,3,7H2
Names and Synonyms
- 4-Phenyl-1-Butene Synonym
- Benzene, 3-buten-1-yl- Synonym
- 1-Butene, 4-phenyl- Synonym
- Benzene, 3-butenyl- Synonym
- 3-Buten-1-ylbenzene Synonym
- 4-Phenyl-1-butene Synonym
- 1-Phenyl-3-butene Synonym
- 3-Butenylbenzene Synonym
- NSC 65603 Synonym
- Homoallylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.21 g/mol | CAS Common Chemistry |
| 132.20599999999996 g/mol | RDKit | |
| 132.206 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8915 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 177 °C | CAS Common Chemistry |
| Canonical SMILES | C=CCCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12/c1-2-3-7-10-8-5-4-6-9-10/h2,4-6,8-9H,1,3,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PBGVMIDTGGTBFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -70 °C | CAS Common Chemistry |
| Name | 4-Phenyl-1-butene | 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 | 2.805200000000001 | RDKit |
| 2.8052 | RDKit | |
| Molar Refractivity | 44.96000000000003 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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200 ppm
180
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| 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 = 0.890 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12.
