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1-[2-(4-Methoxyphenyl)Ethynyl]-4-Propylbenzene
CAS: 39969-26-1 | C18H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39969-26-1
Molecular Formula:
C18H18O
Molecular Mass:
250.34 g/mol
Names and Synonyms:
1-[2-(4-Methoxyphenyl)Ethynyl]-4-Propylbenzene
Benzene, 1-[2-(4-methoxyphenyl)ethynyl]-4-propyl-
Benzene, 1-[(4-methoxyphenyl)ethynyl]-4-propyl-
1-[2-(4-Methoxyphenyl)ethynyl]-4-propylbenzene
p-[(p-Propylphenyl)ethynyl]anisole
PTP 3O1
3-Btb-o1
1-Methoxy-4-[2-(4-propylphenyl)ethynyl]benzene
Identifiers:
SMILES:
CCCc1ccc(C#Cc2ccc(OC)cc2)cc1
InChI:
InChI=1S/C18H18O/c1-3-4-15-5-7-16(8-6-15)9-10-17-11-13-18(19-2)14-12-17/h5-8,11-14H,3-4H2,1-2H3
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 | 250.34 g/mol | CAS Common Chemistry |
| 250.34099999999998 g/mol | RDKit | |
| 250.135765196 g/mol | RDKit | |
| Canonical SMILES | C(#CC1=CC=C(C=C1)CCC)C2=CC=C(OC)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H18O/c1-3-4-15-5-7-16(8-6-15)9-10-17-11-13-18(19-2)14-12-17/h5-8,11-14H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NPCKVHHCQBJJIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[2-(4-Methoxyphenyl)ethynyl]-4-propylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 4.047500000000003 | RDKit |
| Molar Refractivity | 79.41100000000004 | RDKit |
