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Molecule
4-(Pentyloxy)Benzoic Acid
CAS: 15872-41-0 · C12H16O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15872-41-0
- Molecular Formula
- C12H16O3
- Molecular Mass
- 208.26 g/mol
Identifiers
CAS Registry Number
15872-41-0
SMILES
CCCCCOc1ccc(C(=O)O)cc1
InChI Key
OZPPUPJQRJYTNY-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-(Pentyloxy)Benzoic Acid Synonym
- Benzoic acid, 4-(pentyloxy)- Synonym
- Benzoic acid, p-(pentyloxy)- Synonym
- Benzoic acid, p-amoxy- Synonym
- 4-(Pentyloxy)benzoic acid Synonym
- p-Pentoxybenzoic acid Synonym
- p-n-Pentyloxybenzoic acid Synonym
- p-(Pentyloxy)benzoic acid Synonym
- p-Amyloxybenzoic acid Synonym
- p-(n-Pentoxy)benzoic acid Synonym
- 4-Pentoxybenzoic acid Synonym
- NSC 71397 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.26 g/mol | CAS Common Chemistry |
| 208.25699999999998 g/mol | RDKit | |
| 208.257 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 |
| 2.9538 | RDKit | |
| Molar Refractivity | 58.42130000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 208.109944372 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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120
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20
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 = 208.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O3.
