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Molecule
Benzyl Isovalerate
CAS: 103-38-8 · C12H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103-38-8
- Molecular Formula
- C12H16O2
- Molecular Mass
- 192.26 g/mol
Identifiers
CAS Registry Number
103-38-8
SMILES
CC(C)CC(=O)OCc1ccccc1
InChI Key
HVJKZICIMIWFCP-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
Names and Synonyms
- Benzyl Isovalerate Synonym
- Butanoic acid, 3-methyl-, phenylmethyl ester Synonym
- Isovaleric acid, benzyl ester Synonym
- Benzyl isovalerate Synonym
- Benzyl 3-methylbutyrate Synonym
- Benzyl 3-methylbutanoate Synonym
- Benzyl isopentanoate Synonym
- NSC 46124 Synonym
- Phenylmethyl isovalerate 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 | |
| Boiling Point | 245 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HVJKZICIMIWFCP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzyl isovalerate | 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 | 2.775900000000001 | RDKit |
| 2.7759 | RDKit | |
| 2.73 | chempirical lib | |
| Molar Refractivity | 55.69300000000004 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
9
8
7
6
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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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MW = 192.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O2.
