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Molecule
4-(Octyloxy)Benzonitrile
CAS: 88374-55-4 · C15H21NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 88374-55-4
- Molecular Formula
- C15H21NO
- Molecular Mass
- 231.34 g/mol
Identifiers
CAS Registry Number
88374-55-4
SMILES
CCCCCCCCOc1ccc(C#N)cc1
InChI Key
GFNSBTARZPEIPN-UHFFFAOYSA-N
InChI
InChI=1S/C15H21NO/c1-2-3-4-5-6-7-12-17-15-10-8-14(13-16)9-11-15/h8-11H,2-7,12H2,1H3
Names and Synonyms
- 4-(Octyloxy)Benzonitrile Synonym
- Benzonitrile, 4-(octyloxy)- Synonym
- 4-(Octyloxy)benzonitrile Synonym
- 4-Octyloxybenzonitrile Synonym
- 4-Octoxybenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.34 g/mol | CAS Common Chemistry |
| 231.33900000000003 g/mol | RDKit | |
| 231.339 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(OCCCCCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H21NO/c1-2-3-4-5-6-7-12-17-15-10-8-14(13-16)9-11-15/h8-11H,2-7,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GFNSBTARZPEIPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 26.7-27.0 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-(Octyloxy)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| 33.02 Ų | RDKit | |
| LogP | 4.2975800000000035 | RDKit |
| 4.2976 | RDKit | |
| Molar Refractivity | 70.02800000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 231.162314292 g/mol | RDKit |
| Boiling Point | 171-173 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 231.34 g/mol. Edit any field — others recompute live.
