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Teprenone
CAS: 6809-52-5 | C23H38O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6809-52-5
Molecular Formula:
C23H38O
Molecular Mass:
330.56 g/mol
Names and Synonyms:
Teprenone
5,9,13,17-Nonadecatetraen-2-one, 6,10,14,18-tetramethyl-
6,10,14,18-Tetramethyl-5,9,13,17-nonadecatetraen-2-one
Teprenone
Selbex
Geranylgeranylacetone
E 36U31
E 0671
GGA
Identifiers:
SMILES:
CC(=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChI:
InChI=1S/C23H38O/c1-19(2)11-7-12-20(3)13-8-14-21(4)15-9-16-22(5)17-10-18-23(6)24/h11,13,15,17H,7-10,12,14,16,18H2,1-6H3
Key Properties
Boiling Point
155-160 °C @ Press: 0.01 Torr
CAS Common Chemistry
Density
0.91 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 | 330.56 g/mol | CAS Common Chemistry |
| 330.5560000000001 g/mol | RDKit | |
| 330.292265836 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9081 g/cm3 @ Temp: 20.5 °C | CAS Common Chemistry | |
| Boiling Point | 155-160 °C @ Press: 0.01 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H38O/c1-19(2)11-7-12-20(3)13-8-14-21(4)15-9-16-22(5)17-10-18-23(6)24/h11,13,15,17H,7-10,12,14,16,18H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HUCXKZBETONXFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Teprenone | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 7.501300000000008 | RDKit |
| Molar Refractivity | 108.31900000000007 | RDKit |
