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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
Names and Synonyms:
Farnesyl Acetate
2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-, 1-acetate
2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-, acetate
1-Acetoxy-3,7,11-trimethyl-2,6,10-dodecatriene
Farnesol acetate
3,7,11-Trimethyl-2,6,10-dodecatrienyl acetate
Farnesyl acetate
NSC 132958
Identifiers:
SMILES:
CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C
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
Key Properties
Boiling Point
105-107 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
63-64 °C (sublm)
CAS Common Chemistry
Density
0.92 g/cm³
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 | 264.41 g/mol | CAS Common Chemistry |
| 264.409 g/mol | RDKit | |
| 264.208930136 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9247 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 105-107 °C @ Press: 2 Torr | 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 |
| Molar Refractivity | 82.04600000000005 | RDKit |
