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Molecule
4-(Hexyloxy)Benzaldehyde
CAS: 5736-94-7 · C13H18O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5736-94-7
- Molecular Formula
- C13H18O2
- Molecular Mass
- 206.28 g/mol
Identifiers
CAS Registry Number
5736-94-7
SMILES
CCCCCCOc1ccc(C=O)cc1
InChI Key
GWXUVWKBVROFDM-UHFFFAOYSA-N
InChI
InChI=1S/C13H18O2/c1-2-3-4-5-10-15-13-8-6-12(11-14)7-9-13/h6-9,11H,2-5,10H2,1H3
Names and Synonyms
- 4-(Hexyloxy)Benzaldehyde Systematic Name
- Benzaldehyde, 4-(hexyloxy)- Synonym
- Benzaldehyde, p-(hexyloxy)- Synonym
- 4-(Hexyloxy)benzaldehyde Synonym
- 4-Hexoxybenzaldehyde Synonym
- p-(Hexyloxy)benzaldehyde Synonym
- 4-(n-Hexyloxy)benzaldehyde Synonym
- NSC 508752 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.28 g/mol | CAS Common Chemistry |
| 206.285 g/mol | RDKit | |
| Boiling Point | 154-155 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(OCCCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O2/c1-2-3-4-5-10-15-13-8-6-12(11-14)7-9-13/h6-9,11H,2-5,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GWXUVWKBVROFDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Hexyloxy)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.4582000000000024 | RDKit |
| 3.4582 | RDKit | |
| 3.12 | chempirical lib | |
| Molar Refractivity | 61.466500000000046 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 206.130679816 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 = 206.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18O2.
