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Farnesylacetone
CAS: 1117-52-8 | C18H30O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1117-52-8
Molecular Formula:
C18H30O
Molecular Mass:
262.44 g/mol
Names and Synonyms:
Farnesylacetone
5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-, (5E,9E)-
5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-, (E,E)-
(5E,9E)-6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one
Farnesylacetone
E,E-Farnesylacetone
trans,trans-Farnesylacetone
(E,E)-6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one
(E,E)-6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one
(5E,9E)-6,10,14-Trimethyl-5,9,13-pentadecatriene-2-one
Farnesylacetone A
(5E,9E)-6,10,14-Trimethylpentadeca-5,9,13-trien-2-one
(5E,9E)-Farnesylacetone
Identifiers:
SMILES:
CC(=O)CC/C=C(C)CC/C=C(C)CCC=C(C)C
InChI:
InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+
Key Properties
Boiling Point
147-148 °C @ Press: 0.5 Torr
CAS Common Chemistry
Density
0.89 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 | 262.44 g/mol | CAS Common Chemistry |
| 262.43699999999995 g/mol | RDKit | |
| 262.22966558 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8900 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 147-148 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+ | CAS Common Chemistry |
| InChI Key | InChIKey=LTUMRKDLVGQMJU-IUBLYSDUSA-N | CAS Common Chemistry |
| Name | Farnesylacetone | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 5.774800000000006 | RDKit |
| Molar Refractivity | 85.32800000000006 | RDKit |
