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4-Propoxybenzoic Acid
CAS: 5438-19-7 | C10H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5438-19-7
Molecular Formula:
C10H12O3
Molecular Mass:
180.20 g/mol
Names and Synonyms:
4-Propoxybenzoic Acid
Benzoic acid, 4-propoxy-
Benzoic acid, p-propoxy-
4-Propoxybenzoic acid
p-Propoxybenzoic acid
p-(n-Propoxy)benzoic acid
NSC 16632
4-Propyloxybenzoic acid
Identifiers:
SMILES:
CCCOc1ccc(C(=O)O)cc1
InChI:
InChI=1S/C10H12O3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
Key Properties
Melting Point
144-146 °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 | 180.20 g/mol | CAS Common Chemistry |
| 180.20299999999997 g/mol | RDKit | |
| 180.078644244 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(OCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=GDFUWFOCYZZGQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144-146 °C | CAS Common Chemistry |
| Name | 4-Propoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.1736000000000004 | RDKit |
| Molar Refractivity | 49.18730000000003 | RDKit |
