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Geranyl Acetate
CAS: 105-87-3 | C12H20O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
105-87-3
Molecular Formula:
C12H20O2
Molecular Mass:
196.29 g/mol
Names and Synonyms:
Geranyl Acetate
2,6-Octadien-1-ol, 3,7-dimethyl-, 1-acetate, (2E)-
Geraniol acetate
2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (E)-
2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (2E)-
Acetic acid geraniol ester
trans-3,7-Dimethyl-2,6-octadien-1-yl acetate
Geranyl acetate
Bay pine (oyster) oil
Geranyl ethanoate
trans-Geranyl acetate
β-Geranyl acetate
trans-1-Acetoxy-3,7-dimethyl-2,6-octadiene
(E)-3,7-Dimethyl-2,6-octadienyl acetate
NSC 2584
(E)-3,7-Dimethyl-2,6-octadien-1-ol acetate
Acetic acid (2E)-3,7-dimethyl-2,6-octadienyl ester
3,7-Dimethyl-2,6-octadien-1-ol acetate
Acetic acid geranyl ester
Identifiers:
SMILES:
CC(=O)OC/C=C(C)CCC=C(C)C
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+
Key Properties
Boiling Point
240 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
0.92 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 | 196.29 g/mol | CAS Common Chemistry |
| 196.14632988 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9174 g/cm3 @ Temp: 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 |
| Molar Refractivity | 59.05500000000004 | RDKit |
