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Molecule
Farnesyl Acetate
CAS: 29548-30-9 · C17H28O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 29548-30-9
- Molecular Formula
- C17H28O2
- Molecular Mass
- 264.41 g/mol
Identifiers
CAS Registry Number
29548-30-9
SMILES
CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C
InChI Key
ZGIGZINMAOQWLX-UHFFFAOYSA-N
InChI
InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3
Names and Synonyms
- Farnesyl Acetate Synonym
- 2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-, 1-acetate Synonym
- 2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-, acetate Synonym
- 1-Acetoxy-3,7,11-trimethyl-2,6,10-dodecatriene Synonym
- Farnesol acetate Synonym
- 3,7,11-Trimethyl-2,6,10-dodecatrienyl acetate Synonym
- Farnesyl acetate Synonym
- NSC 132958 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.41 g/mol | CAS Common Chemistry |
| 264.409 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9247 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC=C(C)CCC=C(C)CCC=C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZGIGZINMAOQWLX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63-64 °C (sublm) | CAS Common Chemistry |
| Name | Farnesyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.968700000000005 | RDKit |
| 4.9687 | RDKit | |
| 4.93 | chempirical lib | |
| Molar Refractivity | 82.04600000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 264.208930136 g/mol | RDKit |
| Boiling Point | 105-107 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 264.41 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H28O2.
