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1-Phenyl-1-Butyne
CAS: 622-76-4 | C10H10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
622-76-4
Molecular Formula:
C10H10
Molecular Mass:
130.19 g/mol
Names and Synonyms:
1-Phenyl-1-Butyne
Benzene, 1-butyn-1-yl-
1-Butyne, 1-phenyl-
Benzene, 1-butynyl-
1-Butyn-1-ylbenzene
Phenylethylacetylene
1-Phenyl-1-butyne
Ethylphenylacetylene
1-Ethyl-2-phenylacetylene
1-Butynylbenzene
Identifiers:
SMILES:
CCC#Cc1ccccc1
InChI:
InChI=1S/C10H10/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2H2,1H3
Key Properties
Boiling Point
87-90 °C
CAS Common Chemistry
Density
0.92 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 | 130.19 g/mol | CAS Common Chemistry |
| 130.18999999999997 g/mol | RDKit | |
| 130.07825032 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.915 g/cm3 @ Temp: 18 °C | CAS Common Chemistry | |
| Boiling Point | 87-90 °C | CAS Common Chemistry |
| Canonical SMILES | C(#CCC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FFFMSANAQQVUJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Phenyl-1-butyne | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.4481 | RDKit |
| Molar Refractivity | 43.611000000000026 | RDKit |
