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Dihydrojasmone
CAS: 1128-08-1 | C11H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1128-08-1
Molecular Formula:
C11H18O
Molecular Mass:
166.26 g/mol
Names and Synonyms:
Dihydrojasmone
2-Cyclopenten-1-one, 3-methyl-2-pentyl-
3-Methyl-2-pentyl-2-cyclopenten-1-one
Dihydrojasmone
3-Methyl-2-pentyl-2-cyclopentenone
2-Pentyl-3-methyl-2-cyclopentenone
2-Amyl-3-methyl-2-cyclopentenone
NSC 71928
2-n-Pentyl-3-methyl-2-cyclopenten-1-one
Identifiers:
SMILES:
CCCCCC1=C(C)CCC1=O
InChI:
InChI=1S/C11H18O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-8H2,1-2H3
Key Properties
Boiling Point
75-76 °C @ Press: 1 Torr
CAS Common Chemistry
Density
0.92 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 | 166.26 g/mol | CAS Common Chemistry |
| 166.26399999999998 g/mol | RDKit | |
| 166.135765196 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9176 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dihydrojasmone | CAS Common Chemistry |
| Boiling Point | 75-76 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=C(C)CC1)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H18O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YCIXWYOBMVNGTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dihydrojasmone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.246100000000002 | RDKit |
| Molar Refractivity | 51.083000000000034 | RDKit |
