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Molecule
4-Butoxybenzeneacetic Acid
CAS: 4547-57-3 · C12H16O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4547-57-3
- Molecular Formula
- C12H16O3
- Molecular Mass
- 208.26 g/mol
Identifiers
CAS Registry Number
4547-57-3
SMILES
CCCCOc1ccc(CC(=O)O)cc1
InChI Key
KLJMYYFCWBVKEE-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O3/c1-2-3-8-15-11-6-4-10(5-7-11)9-12(13)14/h4-7H,2-3,8-9H2,1H3,(H,13,14)
Names and Synonyms
- 4-Butoxybenzeneacetic Acid Systematic Name
- Benzeneacetic acid, 4-butoxy- Synonym
- Acetic acid, (p-butoxyphenyl)- Synonym
- 4-Butoxybenzeneacetic acid Synonym
- 4-n-Butoxybenzeneacetic acid Synonym
- 4-Butoxyphenylacetic acid Synonym
- (p-Butoxyphenyl)acetic acid Synonym
- 4-n-Butoxyphenylacetic acid Synonym
- 2-(4-Butoxyphenyl)acetic acid 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 | |
| Melting Point | 88.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC1=CC=C(OCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O3/c1-2-3-8-15-11-6-4-10(5-7-11)9-12(13)14/h4-7H,2-3,8-9H2,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=KLJMYYFCWBVKEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Butoxybenzeneacetic 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 | 2.4926000000000004 | RDKit |
| 2.4926 | RDKit | |
| 2.44 | chempirical lib | |
| Molar Refractivity | 58.18480000000004 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 |
| Boiling Point | 86-87 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 208.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O3.
