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Molecule
4-Propoxybenzaldehyde
CAS: 5736-85-6 · C10H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5736-85-6
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
5736-85-6
SMILES
CCCOc1ccc(C=O)cc1
InChI Key
FGXZWMCBNMMYPL-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-2-7-12-10-5-3-9(8-11)4-6-10/h3-6,8H,2,7H2,1H3
Names and Synonyms
- 4-Propoxybenzaldehyde Synonym
- Benzaldehyde, 4-propoxy- Synonym
- Benzaldehyde, p-propoxy- Synonym
- 4-Propoxybenzaldehyde Synonym
- p-Propoxybenzaldehyde Synonym
- 1,4-Propoxybenzaldehyde Synonym
- NSC 32509 Synonym
- NSC 406729 Synonym
- p-n-Propoxybenzaldehyde Synonym
- 4-Propyloxybenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | 4-Propoxybenzaldehyde | CAS Common Chemistry |
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999998 g/mol | RDKit | |
| 164.204 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(OCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-2-7-12-10-5-3-9(8-11)4-6-10/h3-6,8H,2,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FGXZWMCBNMMYPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 268 °C | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.2879000000000005 | RDKit |
| 2.2879 | RDKit | |
| Molar Refractivity | 47.61550000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 164.083729624 g/mol | RDKit |
| Boiling Point | 129-130 °C @ 10 Torr | CAS Common Chemistry |
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 = 164.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
