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4-(Hexyloxy)Benzoic Acid
CAS: 1142-39-8 | C13H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1142-39-8
Molecular Formula:
C13H18O3
Molecular Mass:
222.28 g/mol
Names and Synonyms:
4-(Hexyloxy)Benzoic Acid
Benzoic acid, 4-(hexyloxy)-
Benzoic acid, p-(hexyloxy)-
4-(Hexyloxy)benzoic acid
p-(Hexyloxy)benzoic acid
p-n-Hexyloxybenzoic acid
4-n-Hexyloxybenzoic acid
p-(n-Hexoxy)benzoic acid
4-Hexoxybenzoic acid
NSC 28663
p-(n-Hexyl-1-oxy)benzoic acid
Identifiers:
SMILES:
CCCCCCOc1ccc(C(=O)O)cc1
InChI:
InChI=1S/C13H18O3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3,(H,14,15)
Key Properties
Melting Point
105.5-107 °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 | 222.28 g/mol | CAS Common Chemistry |
| 222.284 g/mol | RDKit | |
| 222.125594436 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(OCCCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=HBQUXMZZODHFMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105.5-107 °C | CAS Common Chemistry |
| Name | 4-(Hexyloxy)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 3.3439000000000014 | RDKit |
| Molar Refractivity | 63.03830000000004 | RDKit |
