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Molecule
Geranyl Isovalerate
CAS: 109-20-6 · C15H26O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 109-20-6
- Molecular Formula
- C15H26O2
- Molecular Mass
- 238.37 g/mol
Identifiers
CAS Registry Number
109-20-6
SMILES
CC(C)=CCC/C(C)=C/COC(=O)CC(C)C
InChI Key
SOUKTGNMIRUIQN-NTEUORMPSA-N
InChI
InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,9,13H,6,8,10-11H2,1-5H3/b14-9+
Names and Synonyms
- Geranyl Isovalerate Synonym
- Butanoic acid, 3-methyl-, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester Synonym
- Isovaleric acid, 3,7-dimethyl-2,6-octadienyl ester, (E)- Synonym
- Butanoic acid, 3-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E)- Synonym
- Butanoic acid, 3-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester Synonym
- Geranyl isovalerate Synonym
- Geranyl 3-methylbutanoate Synonym
- Isovaleric acid geranyl ester Synonym
- Geraniol isovalerate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.37 g/mol | CAS Common Chemistry |
| 238.37099999999995 g/mol | RDKit | |
| 238.371 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=C(C)CCC=C(C)C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,9,13H,6,8,10-11H2,1-5H3/b14-9+ | CAS Common Chemistry |
| InChI Key | InChIKey=SOUKTGNMIRUIQN-NTEUORMPSA-N | CAS Common Chemistry |
| Name | Geranyl isovalerate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.268400000000003 | RDKit |
| 4.2684 | RDKit | |
| 4.5 | chempirical lib | |
| Molar Refractivity | 72.83600000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 238.193280072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 238.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H26O2.
