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4-(Nonyloxy)Benzoic Acid
CAS: 15872-43-2 | C16H24O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15872-43-2
Molecular Formula:
C16H24O3
Molecular Mass:
264.37 g/mol
Names and Synonyms:
4-(Nonyloxy)Benzoic Acid
Benzoic acid, 4-(nonyloxy)-
Benzoic acid, p-(nonyloxy)-
4-(Nonyloxy)benzoic acid
p-(Nonyloxy)benzoic acid
p,n-Nonyloxybenzoic acid
4-Nonyloxybenzoic acid
p-(n-Nonoxy)benzoic acid
4-n-Nonyloxybenzoic acid
Identifiers:
SMILES:
CCCCCCCCCOc1ccc(C(=O)O)cc1
InChI:
InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-13-19-15-11-9-14(10-12-15)16(17)18/h9-12H,2-8,13H2,1H3,(H,17,18)
Key Properties
Melting Point
118 °C (polymorph)
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 | 264.37 g/mol | CAS Common Chemistry |
| 264.365 g/mol | RDKit | |
| 264.172544628 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(OCCCCCCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-13-19-15-11-9-14(10-12-15)16(17)18/h9-12H,2-8,13H2,1H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=BOZLUAUKDKKZHJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118 °C (polymorph) | CAS Common Chemistry |
| Name | 4-(Nonyloxy)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 4.514200000000004 | RDKit |
| Molar Refractivity | 76.88930000000005 | RDKit |
