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4-(1-Oxopropoxy)Benzaldehyde
CAS: 50262-48-1 | C10H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50262-48-1
Molecular Formula:
C10H10O3
Molecular Mass:
178.19 g/mol
Names and Synonyms:
4-(1-Oxopropoxy)Benzaldehyde
Benzaldehyde, 4-(1-oxopropoxy)-
4-(1-Oxopropoxy)benzaldehyde
p-(Propionyloxy)benzaldehyde
4-Propionoxybenzaldehyde
4-(Propionyloxy)benzaldehyde
(4-Formylphenyl) propanoate
Identifiers:
SMILES:
CCC(=O)Oc1ccc(C=O)cc1
InChI:
InChI=1S/C10H10O3/c1-2-10(12)13-9-5-3-8(7-11)4-6-9/h3-7H,2H2,1H3
Key Properties
Boiling Point
108 °C @ Press: 0.08 Torr
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 | 178.19 g/mol | CAS Common Chemistry |
| 178.18699999999998 g/mol | RDKit | |
| 178.06299418 g/mol | RDKit | |
| Boiling Point | 108 °C @ Press: 0.08 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(OC(=O)CC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O3/c1-2-10(12)13-9-5-3-8(7-11)4-6-9/h3-7H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NKXPJXVTMWLHBC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(1-Oxopropoxy)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 1.8144999999999998 | RDKit |
| Molar Refractivity | 47.755500000000026 | RDKit |
