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Molecule
Geranyl Acetate
CAS: 105-87-3 · C12H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 105-87-3
- Molecular Formula
- C12H20O2
- Molecular Mass
- 196.29 g/mol
Identifiers
CAS Registry Number
105-87-3
SMILES
CC(=O)OC/C=C(C)CCC=C(C)C
InChI Key
HIGQPQRQIQDZMP-DHZHZOJOSA-N
InChI
InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+
Names and Synonyms
- Geranyl Acetate Common Name
- 2,6-Octadien-1-ol, 3,7-dimethyl-, 1-acetate, (2E)- Synonym
- Geraniol acetate Synonym
- 2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (E)- Synonym
- 2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (2E)- Synonym
- Acetic acid geraniol ester Synonym
- trans-3,7-Dimethyl-2,6-octadien-1-yl acetate Synonym
- Geranyl acetate Synonym
- Bay pine (oyster) oil Synonym
- Geranyl ethanoate Synonym
- trans-Geranyl acetate Synonym
- β-Geranyl acetate Synonym
- trans-1-Acetoxy-3,7-dimethyl-2,6-octadiene Synonym
- (E)-3,7-Dimethyl-2,6-octadienyl acetate Synonym
- NSC 2584 Synonym
- (E)-3,7-Dimethyl-2,6-octadien-1-ol acetate Synonym
- Acetic acid (2E)-3,7-dimethyl-2,6-octadienyl ester Synonym
- 3,7-Dimethyl-2,6-octadien-1-ol acetate Synonym
- Acetic acid geranyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.29 g/mol | CAS Common Chemistry |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9174 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Geranyl_acetate | CAS Common Chemistry |
| Boiling Point | 240 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=C(C)CCC=C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+ | CAS Common Chemistry |
| InChI Key | InChIKey=HIGQPQRQIQDZMP-DHZHZOJOSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Geranyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.242200000000002 | RDKit |
| 3.2422 | RDKit | |
| 3.33 | chempirical lib | |
| Molar Refractivity | 59.05500000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5833 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 196.14632988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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 = 196.29 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H20O2.
