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Isoamyl Phenylacetate
CAS: 102-19-2 | C13H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
102-19-2
Molecular Formula:
C13H18O2
Molecular Mass:
206.28 g/mol
Names and Synonyms:
Isoamyl Phenylacetate
Benzeneacetic acid, 3-methylbutyl ester
Acetic acid, phenyl-, isopentyl ester
Isopentyl alcohol, phenylacetate
Isoamyl phenylacetate
Isopentyl phenylacetate
Phenylacetic acid, isopentyl ester
NSC 60582
3-Methylbutyl phenylacetate
3-Methylbutyl 2-phenylacetate
Identifiers:
SMILES:
CC(C)CCOC(=O)Cc1ccccc1
InChI:
InChI=1S/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
Key Properties
Boiling Point
250-251 °C
CAS Common Chemistry
Density
0.93 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 | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9267 g/cm3 @ Temp: 16 °C | CAS Common Chemistry | |
| Boiling Point | 250-251 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC(C)C)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QWBQBUWZZBUFHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isoamyl phenylacetate | 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 |
