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Molecule
4-(Octyloxy)Benzaldehyde
CAS: 24083-13-4 · C15H22O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24083-13-4
- Molecular Formula
- C15H22O2
- Molecular Mass
- 234.34 g/mol
Identifiers
CAS Registry Number
24083-13-4
SMILES
CCCCCCCCOc1ccc(C=O)cc1
InChI Key
KVOWZHASDIKNFK-UHFFFAOYSA-N
InChI
InChI=1S/C15H22O2/c1-2-3-4-5-6-7-12-17-15-10-8-14(13-16)9-11-15/h8-11,13H,2-7,12H2,1H3
Names and Synonyms
- 4-(Octyloxy)Benzaldehyde Synonym
- Benzaldehyde, 4-(octyloxy)- Synonym
- Benzaldehyde, p-(octyloxy)- Synonym
- 4-(Octyloxy)benzaldehyde Synonym
- p-(Octyloxy)benzaldehyde Synonym
- 4-(n-Octyloxy)benzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.34 g/mol | CAS Common Chemistry |
| 234.33900000000003 g/mol | RDKit | |
| 234.339 g/mol | RDKit | |
| Boiling Point | 162-163 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(OCCCCCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H22O2/c1-2-3-4-5-6-7-12-17-15-10-8-14(13-16)9-11-15/h8-11,13H,2-7,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KVOWZHASDIKNFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Octyloxy)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.238400000000004 | RDKit |
| 4.2384 | RDKit | |
| 3.9 | chempirical lib | |
| Molar Refractivity | 70.70050000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 234.161979944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 234.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H22O2.
