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Molecule
Farnesylacetone
CAS: 1117-52-8 · C18H30O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1117-52-8
- Molecular Formula
- C18H30O
- Molecular Mass
- 262.44 g/mol
Identifiers
CAS Registry Number
1117-52-8
SMILES
CC(=O)CC/C=C(C)CC/C=C(C)CCC=C(C)C
InChI Key
LTUMRKDLVGQMJU-IUBLYSDUSA-N
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+
Names and Synonyms
- Farnesylacetone Common Name
- 5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-, (5E,9E)- Synonym
- 5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-, (E,E)- Synonym
- (5E,9E)-6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one Synonym
- Farnesylacetone Synonym
- E,E-Farnesylacetone Synonym
- trans,trans-Farnesylacetone Synonym
- (E,E)-6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one Synonym
- (E,E)-6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one Synonym
- (5E,9E)-6,10,14-Trimethyl-5,9,13-pentadecatriene-2-one Synonym
- Farnesylacetone A Synonym
- (5E,9E)-6,10,14-Trimethylpentadeca-5,9,13-trien-2-one Synonym
- (5E,9E)-Farnesylacetone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.44 g/mol | CAS Common Chemistry |
| 262.43699999999995 g/mol | RDKit | |
| 262.437 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8900 g/cm3 @ 20 °C | 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 |
| 5.7748 | RDKit | |
| 5.61 | chempirical lib | |
| Molar Refractivity | 85.32800000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6111 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 262.22966558 g/mol | RDKit |
| Boiling Point | 147-148 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 262.44 g/mol; density = 0.890 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H30O.
