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Molecule
1-[2-(4-Methoxyphenyl)Ethynyl]-4-Propylbenzene
CAS: 39969-26-1 · C18H18O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39969-26-1
- Molecular Formula
- C18H18O
- Molecular Mass
- 250.34 g/mol
Identifiers
CAS Registry Number
39969-26-1
SMILES
CCCc1ccc(C#Cc2ccc(OC)cc2)cc1
InChI Key
NPCKVHHCQBJJIS-UHFFFAOYSA-N
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
Names and Synonyms
- 1-[2-(4-Methoxyphenyl)Ethynyl]-4-Propylbenzene Synonym
- Benzene, 1-[2-(4-methoxyphenyl)ethynyl]-4-propyl- Synonym
- Benzene, 1-[(4-methoxyphenyl)ethynyl]-4-propyl- Synonym
- 1-[2-(4-Methoxyphenyl)ethynyl]-4-propylbenzene Synonym
- p-[(p-Propylphenyl)ethynyl]anisole Synonym
- PTP 3O1 Synonym
- 3-Btb-o1 Synonym
- 1-Methoxy-4-[2-(4-propylphenyl)ethynyl]benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.34 g/mol | CAS Common Chemistry |
| 250.34099999999998 g/mol | RDKit | |
| 250.341 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 |
| 4.0475 | RDKit | |
| 3.74 | chempirical lib | |
| Molar Refractivity | 79.41100000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 250.135765196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
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MW = 250.34 g/mol. Edit any field — others recompute live.
