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Molecule
4-Butoxybenzoic Acid
CAS: 1498-96-0 · C11H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1498-96-0
- Molecular Formula
- C11H14O3
- Molecular Mass
- 194.23 g/mol
Identifiers
CAS Registry Number
1498-96-0
SMILES
CCCCOc1ccc(C(=O)O)cc1
InChI Key
LAUFPZPAKULAGB-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7H,2-3,8H2,1H3,(H,12,13)
Names and Synonyms
- 4-Butoxybenzoic Acid Systematic Name
- Benzoic acid, 4-butoxy- Synonym
- Benzoic acid, p-butoxy- Synonym
- 4-Butoxybenzoic acid Synonym
- p-Butoxybenzoic acid Synonym
- p-(Butyloxy)benzoic acid Synonym
- p-(n-Butyloxy)benzoic acid Synonym
- p-(n-Butoxy)benzoic acid Synonym
- 4-(Butyloxy)benzoic acid Synonym
- 4-(n-Butoxy)benzoic acid Synonym
- NSC 60247 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.23 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=C(OCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7H,2-3,8H2,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=LAUFPZPAKULAGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147-150 °C | CAS Common Chemistry |
| Name | 4-Butoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.5637000000000008 | RDKit |
| 2.5637 | RDKit | |
| Molar Refractivity | 53.80430000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 194.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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 = 194.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O3.
