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Molecule
2-Phenylethyl Butanoate
CAS: 103-52-6 · C12H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103-52-6
- Molecular Formula
- C12H16O2
- Molecular Mass
- 192.26 g/mol
Identifiers
CAS Registry Number
103-52-6
SMILES
CCCC(=O)OCCc1ccccc1
InChI Key
WFNDDSQUKATKNX-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
Names and Synonyms
- 2-Phenylethyl Butanoate Systematic Name
- Butanoic acid, 2-phenylethyl ester Synonym
- Butyric acid, phenethyl ester Synonym
- Phenethyl alcohol, butyrate Synonym
- Benzylcarbinyl butyrate Synonym
- Phenethyl butyrate Synonym
- 2-Phenylethyl butyrate Synonym
- 2-Phenylethyl butanoate Synonym
- 2-Phenethyl butanoate Synonym
- Phenethyl butanoate Synonym
- 2-Phenylethyl n-butyrate Synonym
- NSC 406207 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Boiling Point | 238 °C | CAS Common Chemistry |
| Molecular Mass | 192.26 g/mol | CAS Common Chemistry |
| 192.258 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9905 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCCC=1C=CC=CC1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WFNDDSQUKATKNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Phenylethyl butanoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.572400000000001 | RDKit |
| 2.5724 | RDKit | |
| 2.73 | chempirical lib | |
| Molar Refractivity | 56.01300000000004 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
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 = 192.26 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O2.
