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4-Propoxybenzaldehyde
CAS: 5736-85-6 | C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5736-85-6
Molecular Formula:
C10H12O2
Molecular Mass:
164.20 g/mol
Names and Synonyms:
4-Propoxybenzaldehyde
Benzaldehyde, 4-propoxy-
Benzaldehyde, p-propoxy-
4-Propoxybenzaldehyde
p-Propoxybenzaldehyde
1,4-Propoxybenzaldehyde
NSC 32509
NSC 406729
p-n-Propoxybenzaldehyde
4-Propyloxybenzaldehyde
Identifiers:
SMILES:
CCCOc1ccc(C=O)cc1
InChI:
InChI=1S/C10H12O2/c1-2-7-12-10-5-3-9(8-11)4-6-10/h3-6,8H,2,7H2,1H3
Key Properties
Boiling Point
129-130 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
268 °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 | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999998 g/mol | RDKit | |
| 164.083729624 g/mol | RDKit | |
| Boiling Point | 129-130 °C @ Press: 10 Torr | CAS Common Chemistry |
| 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 |
| Name | 4-Propoxybenzaldehyde | 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 |
| Molar Refractivity | 47.61550000000003 | RDKit |
