Back to Search
4-(Octyloxy)Benzaldehyde
CAS: 24083-13-4 | C15H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24083-13-4
Molecular Formula:
C15H22O2
Molecular Mass:
234.34 g/mol
Names and Synonyms:
4-(Octyloxy)Benzaldehyde
Benzaldehyde, 4-(octyloxy)-
Benzaldehyde, p-(octyloxy)-
4-(Octyloxy)benzaldehyde
p-(Octyloxy)benzaldehyde
4-(n-Octyloxy)benzaldehyde
Identifiers:
SMILES:
CCCCCCCCOc1ccc(C=O)cc1
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
Key Properties
Boiling Point
162-163 °C
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 | 234.34 g/mol | CAS Common Chemistry |
| 234.33900000000003 g/mol | RDKit | |
| 234.161979944 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 |
| Molar Refractivity | 70.70050000000005 | RDKit |
