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Geranyl Butyrate
CAS: 106-29-6 | C14H24O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-29-6
Molecular Formula:
C14H24O2
Molecular Mass:
224.34 g/mol
Names and Synonyms:
Geranyl Butyrate
Butanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
Butyric acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-
Butanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-
Butyric acid, geranyl ester
Butanoic acid, (2E)-3,7-dimethyl-2,6-octadienyl ester
2,6-Octadien-1-ol, 3,7-dimethyl-, butyrate, (E)-
trans-3,7-Dimethyl-2,6-octadien-1-yl butyrate
Geraniol butyrate
Geranyl butyrate
Geranyl n-butyrate
Geranyl butanoate
AG 76
NSC 46146
NSC 70177
Identifiers:
SMILES:
CCCC(=O)OC/C=C(C)CCC=C(C)C
InChI:
InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10+
Key Properties
Boiling Point
126-128 °C @ Press: 9 Torr
CAS Common Chemistry
Density
0.891-0.895 g/cm3 @ Temp: 25 °C
CAS Common Chemistry
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 |
| 224.34399999999994 g/mol | RDKit | |
| 224.177630008 g/mol | RDKit | |
| Boiling Point | 126-128 °C @ Press: 9 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=C(C)CCC=C(C)C)CCC | CAS Common Chemistry |
| Density | 0.891-0.895 g/cm3 @ Temp: 25 °C | CAS Common Chemistry |
| InChI | InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10+ | CAS Common Chemistry |
| InChI Key | InChIKey=ZSBOMYJPSRFZAL-JLHYYAGUSA-N | CAS Common Chemistry |
| Name | Geranyl butyrate | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 4.022400000000004 | RDKit |
| Molar Refractivity | 68.28900000000004 | RDKit |
