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Prenyl Acetate
CAS: 1191-16-8 | C7H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1191-16-8
Molecular Formula:
C7H12O2
Molecular Weight:
128.171 g/mol
Names and Synonyms:
Prenyl Acetate
2-Methyl-4-acetyloxy-2-butene
Acetic acid 3-methyl-2-butenyl ester
3-Methyl-1-acetoxy-2-butene
3-Methyl-2-buten-1-yl acetate
Isopent-2-enyl acetate
Dimethylallyl acetate
γ,γ-Dimethylallyl acetate
3,3-Dimethylallyl acetate
1-Acetoxy-3-methyl-2-butene
Prenyl acetate
3-Methyl-2-butenyl acetate
3-Methyl-2-buten-1-ol acetate
2-Buten-1-ol, 3-methyl-, acetate
2-Buten-1-ol, 3-methyl-, 1-acetate
Identifiers:
SMILES:
CC(=O)OCC=C(C)C
InChI:
InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 128.17 g/mol | Legacy Database |
| density | 0.92 g/cm³ | Legacy Database |
| cas-boiling-point | 149-151 °C None | Legacy Database |
| cas-canonical-smile | O=C(OCC=C(C)C)C None | Legacy Database |
| cas-density | 0.9169 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=XXIKYCPRDXIMQM-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Prenyl acetate None | Legacy Database |
| LogP | 1.5157 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.171 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.083729624 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.06399999999999 | RDKit |
