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Molecule
4-(1-Oxopropoxy)Benzaldehyde
CAS: 50262-48-1 · C10H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50262-48-1
- Molecular Formula
- C10H10O3
- Molecular Mass
- 178.19 g/mol
Identifiers
CAS Registry Number
50262-48-1
SMILES
CCC(=O)Oc1ccc(C=O)cc1
InChI Key
NKXPJXVTMWLHBC-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O3/c1-2-10(12)13-9-5-3-8(7-11)4-6-9/h3-7H,2H2,1H3
Names and Synonyms
- 4-(1-Oxopropoxy)Benzaldehyde Synonym
- Benzaldehyde, 4-(1-oxopropoxy)- Synonym
- 4-(1-Oxopropoxy)benzaldehyde Synonym
- p-(Propionyloxy)benzaldehyde Synonym
- 4-Propionoxybenzaldehyde Synonym
- 4-(Propionyloxy)benzaldehyde Synonym
- (4-Formylphenyl) propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.19 g/mol | CAS Common Chemistry |
| 178.18699999999998 g/mol | RDKit | |
| 178.187 g/mol | RDKit | |
| 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 |
| 43.37 Ų | RDKit | |
| LogP | 1.8144999999999998 | RDKit |
| 1.8145 | RDKit | |
| Molar Refractivity | 47.755500000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 178.06299418 g/mol | RDKit |
| Boiling Point | 108 °C @ 0.08 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 = 178.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O3.
