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Phenoxyethyl Isobutyrate
CAS: 103-60-6 | C12H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103-60-6
Molecular Formula:
C12H16O3
Molecular Mass:
208.26 g/mol
Names and Synonyms:
Phenoxyethyl Isobutyrate
Propanoic acid, 2-methyl-, 2-phenoxyethyl ester
Isobutyric acid, 2-phenoxyethyl ester
Ethanol, 2-phenoxy-, isobutyrate
Phenoxyethyl isobutyrate
NSC 227210
NSC 406209
β-Phenoxyethyl isobutyrate
2-Phenoxyethyl 2-methylpropanoate
2-Phenoxyethyl isobutyrate
Phenirate
Identifiers:
SMILES:
CC(C)C(=O)OCCOc1ccccc1
InChI:
InChI=1S/C12H16O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
Key Properties
Boiling Point
125-127 °C @ Press: 4 Torr
CAS Common Chemistry
Density
1.05 g/cm³
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 | 208.26 g/mol | CAS Common Chemistry |
| 208.257 g/mol | RDKit | |
| 208.109944372 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.052 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 125-127 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCOC=1C=CC=CC1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MJTPMXWJHPOWGH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenoxyethyl isobutyrate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.2646000000000006 | RDKit |
| Molar Refractivity | 57.73400000000004 | RDKit |
