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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
Names and Synonyms:
4-Phenyl-1-Butene
Benzene, 3-buten-1-yl-
1-Butene, 4-phenyl-
Benzene, 3-butenyl-
3-Buten-1-ylbenzene
4-Phenyl-1-butene
1-Phenyl-3-butene
3-Butenylbenzene
NSC 65603
Homoallylbenzene
Identifiers:
SMILES:
C=CCCc1ccccc1
InChI:
InChI=1S/C10H12/c1-2-3-7-10-8-5-4-6-9-10/h2,4-6,8-9H,1,3,7H2
Key Properties
Boiling Point
177 °C
CAS Common Chemistry
Melting Point
-70 °C
CAS Common Chemistry
Density
0.89 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 | 132.21 g/mol | CAS Common Chemistry |
| 132.20599999999996 g/mol | RDKit | |
| 132.093900384 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8915 g/cm3 @ Temp: 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 |
| Molar Refractivity | 44.96000000000003 | RDKit |
