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4-Phenoxybutyric Acid
CAS: 6303-58-8 | C10H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6303-58-8
Molecular Formula:
C10H12O3
Molecular Mass:
180.20 g/mol
Names and Synonyms:
4-Phenoxybutyric Acid
Butanoic acid, 4-phenoxy-
Butyric acid, 4-phenoxy-
4-Phenoxybutanoic acid
γ-Phenoxybutyric acid
4-Phenoxybutyric acid
NSC 43294
NSC 64178
Identifiers:
SMILES:
O=C(O)CCCOc1ccccc1
InChI:
InChI=1S/C10H12O3/c11-10(12)7-4-8-13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
Key Properties
Boiling Point
180-185 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
59.5 °C @ Solvent: Ligroine
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 | 180.20 g/mol | CAS Common Chemistry |
| 180.20300000000003 g/mol | RDKit | |
| 180.078644244 g/mol | RDKit | |
| Boiling Point | 180-185 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCOC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c11-10(12)7-4-8-13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=YKYVPFIBWVQZCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59.5 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 4-Phenoxybutyric acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.9302 | RDKit |
| Molar Refractivity | 48.80680000000003 | RDKit |
