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Molecule
Phenoxyethyl Isobutyrate
CAS: 103-60-6 · C12H16O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103-60-6
- Molecular Formula
- C12H16O3
- Molecular Mass
- 208.26 g/mol
Identifiers
CAS Registry Number
103-60-6
SMILES
CC(C)C(=O)OCCOc1ccccc1
InChI Key
MJTPMXWJHPOWGH-UHFFFAOYSA-N
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
Names and Synonyms
- Phenoxyethyl Isobutyrate Synonym
- Propanoic acid, 2-methyl-, 2-phenoxyethyl ester Synonym
- Isobutyric acid, 2-phenoxyethyl ester Synonym
- Ethanol, 2-phenoxy-, isobutyrate Synonym
- Phenoxyethyl isobutyrate Synonym
- NSC 227210 Synonym
- NSC 406209 Synonym
- β-Phenoxyethyl isobutyrate Synonym
- 2-Phenoxyethyl 2-methylpropanoate Synonym
- 2-Phenoxyethyl isobutyrate Synonym
- Phenirate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.26 g/mol | CAS Common Chemistry |
| 208.257 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.052 g/cm3 @ 20 °C | 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 |
| 2.2646 | RDKit | |
| 2.44 | chempirical lib | |
| Molar Refractivity | 57.73400000000004 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 | 125-127 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| 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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Quick conversion
MW = 208.26 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O3.
