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Geranyl Propionate
CAS: 105-90-8 | C13H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105-90-8
Molecular Formula:
C13H22O2
Molecular Mass:
210.32 g/mol
Names and Synonyms:
Geranyl Propionate
trans-3,7-Dimethyl-2,6-octadienyl propionate
Geranyl propionate
(E)-3,7-Dimethyl-2,6-octadien-1-ol propanoate
Geranyl propanoate
Geraniol propionate
Geraniol propanoate
2,6-Octadien-1-ol, 3,7-dimethyl-, 1-propanoate, (2E)-
2,6-Octadien-1-ol, 3,7-dimethyl-, propionate, (E)-
2,6-Octadien-1-ol, 3,7-dimethyl-, propanoate, (E)-
Propionic acid, geranyl ester
2,6-Octadien-1-ol, 3,7-dimethyl-, propanoate, (2E)-
Identifiers:
SMILES:
CCC(=O)OC/C=C(C)CCC=C(C)C
InChI:
InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9+
Key Properties
Boiling Point
95-98 °C @ Press: 5 Torr
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 | 210.32 g/mol | CAS Common Chemistry |
| 210.31699999999995 g/mol | RDKit | |
| 210.161979944 g/mol | RDKit | |
| Boiling Point | 95-98 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=C(C)CCC=C(C)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9+ | CAS Common Chemistry |
| InChI Key | InChIKey=BYCHQEILESTMQU-FMIVXFBMSA-N | CAS Common Chemistry |
| Name | Geranyl propionate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.6323000000000025 | RDKit |
| Molar Refractivity | 63.67200000000004 | RDKit |
