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Molecule
2-Phenylethyl Isobutyrate
CAS: 103-48-0 · C12H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103-48-0
- Molecular Formula
- C12H16O2
- Molecular Mass
- 192.26 g/mol
Identifiers
CAS Registry Number
103-48-0
SMILES
CC(C)C(=O)OCCc1ccccc1
InChI Key
JDQVBGQWADMTAM-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
Names and Synonyms
- 2-Phenylethyl Isobutyrate Systematic Name
- Propanoic acid, 2-methyl-, 2-phenylethyl ester Synonym
- Isobutyric acid, phenethyl ester Synonym
- Benzylcarbinyl isobutyrate Synonym
- Phenethyl isobutyrate Synonym
- 2-Phenylethyl isobutyrate Synonym
- β-Phenylethyl isobutyrate Synonym
- Benzylcarbinol isobutyrate Synonym
- 2-Phenylethyl 2-methylpropionate Synonym
- 2-Phenylethyl 2-methylpropanoate Synonym
- β-Phenylethyl 2-methylpropionate Synonym
- Phenethyl 2-methylpropionate Synonym
- β-Phenethyl isobutyrate Synonym
- β-Phenylethyl butanoate Synonym
- 2-Methylpropanoic acid 2-phenylethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.26 g/mol | CAS Common Chemistry |
| 192.258 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9871 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCCC=1C=CC=CC1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JDQVBGQWADMTAM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Phenylethyl isobutyrate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.4283 | RDKit |
| Molar Refractivity | 55.94300000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 192.115029752 g/mol | RDKit |
| Boiling Point | 70-71 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 192.26 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O2.
