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Geranyl Isovalerate
CAS: 109-20-6 | C15H26O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109-20-6
Molecular Formula:
C15H26O2
Molecular Mass:
238.37 g/mol
Names and Synonyms:
Geranyl Isovalerate
Butanoic acid, 3-methyl-, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
Isovaleric acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-
Butanoic acid, 3-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E)-
Butanoic acid, 3-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester
Geranyl isovalerate
Geranyl 3-methylbutanoate
Isovaleric acid geranyl ester
Geraniol isovalerate
Identifiers:
SMILES:
CC(C)=CCC/C(C)=C/COC(=O)CC(C)C
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+
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 | 238.37 g/mol | CAS Common Chemistry |
| 238.37099999999995 g/mol | RDKit | |
| 238.193280072 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 |
| Molar Refractivity | 72.83600000000006 | RDKit |
