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Molecule
Geranyl Propionate
CAS: 105-90-8 · C13H22O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 105-90-8
- Molecular Formula
- C13H22O2
- Molecular Mass
- 210.32 g/mol
Identifiers
CAS Registry Number
105-90-8
SMILES
CCC(=O)OC/C=C(C)CCC=C(C)C
InChI Key
BYCHQEILESTMQU-FMIVXFBMSA-N
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+
Names and Synonyms
- Geranyl Propionate Common Name
- trans-3,7-Dimethyl-2,6-octadienyl propionate Synonym
- Geranyl propionate Synonym
- (E)-3,7-Dimethyl-2,6-octadien-1-ol propanoate Synonym
- Geranyl propanoate Synonym
- Geraniol propionate Synonym
- Geraniol propanoate Synonym
- 2,6-Octadien-1-ol, 3,7-dimethyl-, 1-propanoate, (2E)- Synonym
- 2,6-Octadien-1-ol, 3,7-dimethyl-, propionate, (E)- Synonym
- 2,6-Octadien-1-ol, 3,7-dimethyl-, propanoate, (E)- Synonym
- Propionic acid, geranyl ester Synonym
- 2,6-Octadien-1-ol, 3,7-dimethyl-, propanoate, (2E)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.32 g/mol | CAS Common Chemistry |
| 210.31699999999995 g/mol | RDKit | |
| 210.317 g/mol | RDKit | |
| 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 |
| 3.6323 | RDKit | |
| 3.72 | chempirical lib | |
| Molar Refractivity | 63.67200000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6154 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 210.161979944 g/mol | RDKit |
| Boiling Point | 95-98 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 210.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H22O2.
