Back to Search
Molecule
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
Identifiers
CAS Registry Number
689-67-8
SMILES
CC(=O)CCC=C(C)CCC=C(C)C
InChI Key
HNZUNIKWNYHEJJ-UHFFFAOYSA-N
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
Names and Synonyms
- 6,10-Dimethyl-5,9-Undecadien-2-One Systematic Name
- 6,10-Dimethyl-5,9-undec-2-one Synonym
- 5,9-Undecadien-2-one, 6,10-dimethyl- Synonym
- 5,9-Hendecadien-2-one, 6,10-dimethyl- Synonym
- 6,10-Dimethyl-5,9-undecadien-2-one Synonym
- 2,6-Dimethylundeca-2,6-dien-10-one Synonym
- Dihydropseudoionone Synonym
- 6,10-Dimethyl-5,9-undecadiene-2-one Synonym
- NSC 406679 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.32 g/mol | CAS Common Chemistry |
| 194.31799999999998 g/mol | RDKit | |
| 194.318 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.871 g/cm3 @ 23 °C | 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 |
| 4.0483 | RDKit | |
| 4.01 | chempirical lib | |
| Molar Refractivity | 62.337000000000046 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6154 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 194.167065324 g/mol | RDKit |
| Boiling Point | 141-143 °C @ 13 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.
External Resources
Convert
Quick conversion
MW = 194.32 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H22O.
