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Molecule
Geranyl Butyrate
CAS: 106-29-6 · C14H24O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 106-29-6
- Molecular Formula
- C14H24O2
- Molecular Mass
- 224.34 g/mol
Identifiers
CAS Registry Number
106-29-6
SMILES
CCCC(=O)OC/C=C(C)CCC=C(C)C
InChI Key
ZSBOMYJPSRFZAL-JLHYYAGUSA-N
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+
Names and Synonyms
- Geranyl Butyrate Synonym
- Butanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester Synonym
- Butyric acid, 3,7-dimethyl-2,6-octadienyl ester, (E)- Synonym
- Butanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)- Synonym
- Butyric acid, geranyl ester Synonym
- Butanoic acid, (2E)-3,7-dimethyl-2,6-octadienyl ester Synonym
- 2,6-Octadien-1-ol, 3,7-dimethyl-, butyrate, (E)- Synonym
- trans-3,7-Dimethyl-2,6-octadien-1-yl butyrate Synonym
- Geraniol butyrate Synonym
- Geranyl butyrate Synonym
- Geranyl n-butyrate Synonym
- Geranyl butanoate Synonym
- AG 76 Synonym
- NSC 46146 Synonym
- NSC 70177 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.34 g/mol | CAS Common Chemistry |
| 224.34399999999994 g/mol | RDKit | |
| 224.344 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=C(C)CCC=C(C)C)CCC | 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 |
| 4.0224 | RDKit | |
| 4.11 | chempirical lib | |
| Molar Refractivity | 68.28900000000004 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 |
| Boiling Point | 126-128 °C @ 9 Torr | CAS Common Chemistry |
| Density | 0.891-0.895 g/cm3 @ 25 °C | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| 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.
