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6,10-Dimethyl-5,9-Undecadien-2-One
CAS: 689-67-8 | C13H22O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
689-67-8
Molecular Formula:
C13H22O
Molecular Mass:
194.32 g/mol
Names and Synonyms:
6,10-Dimethyl-5,9-Undecadien-2-One
5,9-Undecadien-2-one, 6,10-dimethyl-
5,9-Hendecadien-2-one, 6,10-dimethyl-
6,10-Dimethyl-5,9-undecadien-2-one
2,6-Dimethylundeca-2,6-dien-10-one
Dihydropseudoionone
6,10-Dimethyl-5,9-undecadiene-2-one
NSC 406679
6,10-Dimethyl-5,9-undec-2-one
Identifiers:
SMILES:
CC(=O)CCC=C(C)CCC=C(C)C
InChI:
InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3
Key Properties
Boiling Point
141-143 °C @ Press: 13 Torr
CAS Common Chemistry
Density
0.87 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 | 194.32 g/mol | CAS Common Chemistry |
| 194.31799999999998 g/mol | RDKit | |
| 194.167065324 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.871 g/cm3 @ Temp: 23 °C | CAS Common Chemistry | |
| Boiling Point | 141-143 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CCC=C(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HNZUNIKWNYHEJJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6,10-Dimethyl-5,9-undecadien-2-one | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.048300000000003 | RDKit |
| Molar Refractivity | 62.337000000000046 | RDKit |
