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Molecule
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
Identifiers
CAS Registry Number
140-26-1
SMILES
CC(C)CC(=O)OCCc1ccccc1
InChI Key
JIMGVOCOYZFDKB-UHFFFAOYSA-N
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
Names and Synonyms
- Phenylethyl Isovalerate Synonym
- Butanoic acid, 3-methyl-, 2-phenylethyl ester Synonym
- Isovaleric acid, phenethyl ester Synonym
- Phenethyl isovalerate Synonym
- Phenylethyl isovalerate Synonym
- Phenylethyl 3-methylbutyrate Synonym
- β-Phenylethyl isovalerate Synonym
- 2-Phenylethyl 3-methylbutanoate Synonym
- 2-Phenylethyl isovalerate Synonym
- 2-Phenylethyl 3-methylbutyrate Synonym
- NSC 21899 Synonym
- Phenylethyl 3-methylbutanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.28 g/mol | CAS Common Chemistry |
| 206.285 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9791 g/cm3 @ 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 |
| 2.8184 | RDKit | |
| Molar Refractivity | 60.560000000000045 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 206.130679816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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Quick conversion
MW = 206.28 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18O2.
