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4-(Pentyloxy)Benzoic Acid
CAS: 15872-41-0 | C12H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15872-41-0
Molecular Formula:
C12H16O3
Molecular Mass:
208.26 g/mol
Names and Synonyms:
4-(Pentyloxy)Benzoic Acid
Benzoic acid, 4-(pentyloxy)-
Benzoic acid, p-(pentyloxy)-
Benzoic acid, p-amoxy-
4-(Pentyloxy)benzoic acid
p-Pentoxybenzoic acid
p-n-Pentyloxybenzoic acid
p-(Pentyloxy)benzoic acid
p-Amyloxybenzoic acid
p-(n-Pentoxy)benzoic acid
4-Pentoxybenzoic acid
NSC 71397
Identifiers:
SMILES:
CCCCCOc1ccc(C(=O)O)cc1
InChI:
InChI=1S/C12H16O3/c1-2-3-4-9-15-11-7-5-10(6-8-11)12(13)14/h5-8H,2-4,9H2,1H3,(H,13,14)
Key Properties
Melting Point
148 °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 | 208.26 g/mol | CAS Common Chemistry |
| 208.25699999999998 g/mol | RDKit | |
| 208.109944372 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(OCCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O3/c1-2-3-4-9-15-11-7-5-10(6-8-11)12(13)14/h5-8H,2-4,9H2,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=OZPPUPJQRJYTNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148 °C | CAS Common Chemistry |
| Name | 4-(Pentyloxy)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.953800000000001 | RDKit |
| Molar Refractivity | 58.42130000000004 | RDKit |
