Back to Search
Molecule
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 Mass
- 128.17 g/mol
Identifiers
CAS Registry Number
1191-16-8
SMILES
CC(=O)OCC=C(C)C
InChI Key
XXIKYCPRDXIMQM-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3
Names and Synonyms
- Prenyl Acetate Common Name
- 2-Buten-1-ol, 3-methyl-, 1-acetate Synonym
- 2-Buten-1-ol, 3-methyl-, acetate Synonym
- 3-Methyl-2-buten-1-ol acetate Synonym
- 3-Methyl-2-butenyl acetate Synonym
- Prenyl acetate Synonym
- 1-Acetoxy-3-methyl-2-butene Synonym
- 3,3-Dimethylallyl acetate Synonym
- γ,γ-Dimethylallyl acetate Synonym
- Dimethylallyl acetate Synonym
- Isopent-2-enyl acetate Synonym
- 3-Methyl-2-buten-1-yl acetate Synonym
- 3-Methyl-1-acetoxy-2-butene Synonym
- Acetic acid 3-methyl-2-butenyl ester Synonym
- 2-Methyl-4-acetyloxy-2-butene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.17 g/mol | CAS Common Chemistry |
| 128.171 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9169 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 149-151 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XXIKYCPRDXIMQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Prenyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.5157 | RDKit |
| Molar Refractivity | 36.06399999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 128.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 128.17 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O2.
