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2-Phenoxybutanoic Acid
CAS: 13794-14-4 | C10H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13794-14-4
Molecular Formula:
C10H12O3
Molecular Mass:
180.20 g/mol
Names and Synonyms:
2-Phenoxybutanoic Acid
Butanoic acid, 2-phenoxy-
Butyric acid, 2-phenoxy-
Butyric acid, α-phenoxy-
2-Phenoxybutanoic acid
α-Phenoxybutyric acid
2-Phenoxybutyric acid
DL-2-Phenoxybutyric acid
Identifiers:
SMILES:
CCC(Oc1ccccc1)C(=O)O
InChI:
InChI=1S/C10H12O3/c1-2-9(10(11)12)13-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
Key Properties
Boiling Point
258 °C
CAS Common Chemistry
Melting Point
98 °C
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 |
| 180.20299999999997 g/mol | RDKit | |
| 180.078644244 g/mol | RDKit | |
| Boiling Point | 258 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(OC=1C=CC=CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-2-9(10(11)12)13-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=TVSPPYGAFOVROT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | 2-Phenoxybutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.9286 | RDKit |
| Molar Refractivity | 48.784800000000025 | RDKit |
