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Molecule
4-(Nonyloxy)Benzoic Acid
CAS: 15872-43-2 · C16H24O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15872-43-2
- Molecular Formula
- C16H24O3
- Molecular Mass
- 264.37 g/mol
Identifiers
CAS Registry Number
15872-43-2
SMILES
CCCCCCCCCOc1ccc(C(=O)O)cc1
InChI Key
BOZLUAUKDKKZHJ-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-(Nonyloxy)Benzoic Acid Synonym
- Benzoic acid, 4-(nonyloxy)- Synonym
- Benzoic acid, p-(nonyloxy)- Synonym
- 4-(Nonyloxy)benzoic acid Synonym
- p-(Nonyloxy)benzoic acid Synonym
- p,n-Nonyloxybenzoic acid Synonym
- 4-Nonyloxybenzoic acid Synonym
- p-(n-Nonoxy)benzoic acid Synonym
- 4-n-Nonyloxybenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.37 g/mol | CAS Common Chemistry |
| 264.365 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 |
| 4.5142 | RDKit | |
| Molar Refractivity | 76.88930000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 264.172544628 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 264.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H24O3.
