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4-Butoxybenzoic Acid
CAS: 1498-96-0 | C11H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1498-96-0
Molecular Formula:
C11H14O3
Molecular Mass:
194.23 g/mol
Names and Synonyms:
4-Butoxybenzoic Acid
Benzoic acid, 4-butoxy-
Benzoic acid, p-butoxy-
4-Butoxybenzoic acid
p-Butoxybenzoic acid
p-(Butyloxy)benzoic acid
p-(n-Butyloxy)benzoic acid
p-(n-Butoxy)benzoic acid
4-(Butyloxy)benzoic acid
4-(n-Butoxy)benzoic acid
NSC 60247
Identifiers:
SMILES:
CCCCOc1ccc(C(=O)O)cc1
InChI:
InChI=1S/C11H14O3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7H,2-3,8H2,1H3,(H,12,13)
Key Properties
Melting Point
147-150 °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 | 194.23 g/mol | CAS Common Chemistry |
| 194.094294308 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(OCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7H,2-3,8H2,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=LAUFPZPAKULAGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147-150 °C | CAS Common Chemistry |
| Name | 4-Butoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.5637000000000008 | RDKit |
| Molar Refractivity | 53.80430000000003 | RDKit |
