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2-Phenylethyl Butanoate
CAS: 103-52-6 | C12H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103-52-6
Molecular Formula:
C12H16O2
Molecular Mass:
192.26 g/mol
Names and Synonyms:
2-Phenylethyl Butanoate
Butanoic acid, 2-phenylethyl ester
Butyric acid, phenethyl ester
Phenethyl alcohol, butyrate
Benzylcarbinyl butyrate
Phenethyl butyrate
2-Phenylethyl butyrate
2-Phenylethyl butanoate
2-Phenethyl butanoate
Phenethyl butanoate
2-Phenylethyl n-butyrate
NSC 406207
Identifiers:
SMILES:
CCCC(=O)OCCc1ccccc1
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
Key Properties
Boiling Point
238 °C
CAS Common Chemistry
Density
0.99 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 | 192.26 g/mol | CAS Common Chemistry |
| 192.258 g/mol | RDKit | |
| 192.115029752 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9905 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 238 °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 |
| Molar Refractivity | 56.01300000000004 | RDKit |
