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Molecule
Jasmone
CAS: 488-10-8 · C11H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 488-10-8
- Molecular Formula
- C11H16O
- Molecular Mass
- 164.25 g/mol
Identifiers
CAS Registry Number
488-10-8
SMILES
CC/C=CCC1=C(C)CCC1=O
InChI Key
XMLSXPIVAXONDL-PLNGDYQASA-N
InChI
InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4-
Names and Synonyms
- Jasmone Synonym
- 2-Cyclopenten-1-one, 3-methyl-2-(2Z)-2-penten-1-yl- Synonym
- Jasmone Synonym
- 2-Cyclopenten-1-one, 3-methyl-2-(2-pentenyl)-, (Z)- Synonym
- 2-Cyclopenten-1-one, 3-methyl-2-(2Z)-2-pentenyl- Synonym
- 3-Methyl-2-(2Z)-2-penten-1-yl-2-cyclopenten-1-one Synonym
- 3-Methyl-2-n-penten-2′-ylcyclopenten-2-one Synonym
- 3-Methyl-2-(2-pentenyl)-2-cyclopenten-1-one Synonym
- cis-Jasmone Synonym
- (Z)-Jasmone Synonym
- 3-Methyl-2-(2-cis-pentenyl)-2-cyclopenten-1-one Synonym
- 3-Methyl-2-(cis-2-pentenyl)-2-cyclopenten-1-one Synonym
- (Z)-3-Methyl-2-(pent-2-en-1-yl)cyclopent-2-en-1-one Synonym
- SS-PD 41104-1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.25 g/mol | CAS Common Chemistry |
| 164.248 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9466 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Jasmone | CAS Common Chemistry |
| Boiling Point | 258 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=C(C)CC1)CC=CCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4- | CAS Common Chemistry |
| InChI Key | InChIKey=XMLSXPIVAXONDL-PLNGDYQASA-N | CAS Common Chemistry |
| Name | Jasmone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.022100000000002 | RDKit |
| 3.0221 | RDKit | |
| 2.99 | chempirical lib | |
| Molar Refractivity | 50.98900000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 164.120115132 g/mol | RDKit |
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
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Quick conversion
MW = 164.25 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16O.
