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Isoamyl Benzoate
CAS: 94-46-2 | C12H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94-46-2
Molecular Formula:
C12H16O2
Molecular Mass:
192.26 g/mol
Names and Synonyms:
Isoamyl Benzoate
1-Butanol, 3-methyl-, 1-benzoate
Isopentyl alcohol, benzoate
1-Butanol, 3-methyl-, benzoate
iso-Amyl benzoate
Isopentyl benzoate
Isoamyl benzoate
3-Methylbutyl benzoate
iso-Pentyl benzoate
NSC 9284
Identifiers:
SMILES:
CC(C)CCOC(=O)c1ccccc1
InChI:
InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
Key Properties
Boiling Point
261 °C
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 | |
| Boiling Point | 261 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC(C)C)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MLLAPOCBLWUFAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isoamyl benzoate | 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 | 2.8895000000000017 | RDKit |
| Molar Refractivity | 56.17950000000004 | RDKit |
