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Phenylethyl Isovalerate
CAS: 140-26-1 | C13H18O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
140-26-1
Molecular Formula:
C13H18O2
Molecular Mass:
206.28 g/mol
Names and Synonyms:
Phenylethyl Isovalerate
Butanoic acid, 3-methyl-, 2-phenylethyl ester
Isovaleric acid, phenethyl ester
Phenethyl isovalerate
Phenylethyl isovalerate
Phenylethyl 3-methylbutyrate
β-Phenylethyl isovalerate
2-Phenylethyl 3-methylbutanoate
2-Phenylethyl isovalerate
2-Phenylethyl 3-methylbutyrate
NSC 21899
Phenylethyl 3-methylbutanoate
Identifiers:
SMILES:
CC(C)CC(=O)OCCc1ccccc1
InChI:
InChI=1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
Key Properties
Boiling Point
264 °C
CAS Common Chemistry
Density
0.98 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 | 206.28 g/mol | CAS Common Chemistry |
| 206.285 g/mol | RDKit | |
| 206.130679816 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9791 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 264 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC=1C=CC=CC1)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JIMGVOCOYZFDKB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenylethyl isovalerate | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.8184000000000013 | RDKit |
| Molar Refractivity | 60.560000000000045 | RDKit |
