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Molecule
Geranyl Isobutyrate
CAS: 2345-26-8 · C14H24O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2345-26-8
- Molecular Formula
- C14H24O2
- Molecular Mass
- 224.34 g/mol
Identifiers
CAS Registry Number
2345-26-8
SMILES
CC(C)=CCC/C(C)=C/COC(=O)C(C)C
InChI Key
OGJYXQFXLSCKTP-UKTHLTGXSA-N
InChI
InChI=1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9+
Names and Synonyms
- Geranyl Isobutyrate Common Name
- Propanoic acid, 2-methyl-, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester Synonym
- Isobutyric acid, 3,7-dimethyl-2,6-octadienyl ester, (E)- Synonym
- Propanoic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E)- Synonym
- Isobutyric acid, geranyl ester Synonym
- Propanoic acid, 2-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester Synonym
- Isobutyric acid, 3,7-dimethyl-2,6-octadienyl ester, trans- Synonym
- Isobutyric acid, (E)-3,7-dimethyl-2,6-octadienyl ester Synonym
- Geranyl isobutyrate Synonym
- Geranyl isobutanoate Synonym
- Geraniol isobutyrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.34 g/mol | CAS Common Chemistry |
| 224.34399999999997 g/mol | RDKit | |
| 224.344 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=C(C)CCC=C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9+ | CAS Common Chemistry |
| InChI Key | InChIKey=OGJYXQFXLSCKTP-UKTHLTGXSA-N | CAS Common Chemistry |
| Name | Geranyl isobutyrate | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 3.878300000000003 | RDKit |
| 3.8783 | RDKit | |
| 4.11 | chempirical lib | |
| Molar Refractivity | 68.21900000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6429 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 224.177630008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 224.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H24O2.
