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Molecule
4-(Heptyloxy)Benzaldehyde
CAS: 27893-41-0 · C14H20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27893-41-0
- Molecular Formula
- C14H20O2
- Molecular Mass
- 220.31 g/mol
Identifiers
CAS Registry Number
27893-41-0
SMILES
CCCCCCCOc1ccc(C=O)cc1
InChI Key
YBCKMIZXHKVONZ-UHFFFAOYSA-N
InChI
InChI=1S/C14H20O2/c1-2-3-4-5-6-11-16-14-9-7-13(12-15)8-10-14/h7-10,12H,2-6,11H2,1H3
Names and Synonyms
- 4-(Heptyloxy)Benzaldehyde Systematic Name
- Benzaldehyde, 4-(heptyloxy)- Synonym
- Benzaldehyde, p-(heptyloxy)- Synonym
- 4-(Heptyloxy)benzaldehyde Synonym
- p-(Heptyloxy)benzaldehyde Synonym
- p-(n-Heptyloxy)benzaldehyde Synonym
- 4-(n-Heptyloxy)benzaldehyde Synonym
- 4-Heptoxybenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.31 g/mol | CAS Common Chemistry |
| 220.312 g/mol | RDKit | |
| Boiling Point | 162-164 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(OCCCCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H20O2/c1-2-3-4-5-6-11-16-14-9-7-13(12-15)8-10-14/h7-10,12H,2-6,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YBCKMIZXHKVONZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Heptyloxy)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.8483000000000027 | RDKit |
| 3.8483 | RDKit | |
| 3.51 | chempirical lib | |
| Molar Refractivity | 66.08350000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 220.14632988 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 = 220.31 g/mol. Edit any field — others recompute live.
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