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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
Names and Synonyms:
Geranyl Isobutyrate
Propanoic acid, 2-methyl-, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
Isobutyric acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-
Propanoic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E)-
Isobutyric acid, geranyl ester
Propanoic acid, 2-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester
Isobutyric acid, 3,7-dimethyl-2,6-octadienyl ester, trans-
Isobutyric acid, (E)-3,7-dimethyl-2,6-octadienyl ester
Geranyl isobutyrate
Geranyl isobutanoate
Geraniol isobutyrate
Identifiers:
SMILES:
CC(C)=CCC/C(C)=C/COC(=O)C(C)C
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+
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 | 224.34 g/mol | CAS Common Chemistry |
| 224.34399999999997 g/mol | RDKit | |
| 224.177630008 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 |
| Molar Refractivity | 68.21900000000005 | RDKit |
