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Molecule
Methyl Dihydrojasmonate
CAS: 24851-98-7 · C13H22O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 24851-98-7
- Molecular Formula
- C13H22O3
- Molecular Mass
- 226.32 g/mol
Identifiers
CAS Registry Number
24851-98-7
SMILES
CCCCCC1C(=O)CCC1CC(=O)OC
InChI Key
KVWWIYGFBYDJQC-UHFFFAOYSA-N
InChI
InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3
Names and Synonyms
- Methyl Dihydrojasmonate Synonym
- Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester Synonym
- Methyl (2-pentyl-3-oxocyclopentyl)acetate Synonym
- Kharismal Synonym
- Hedione Synonym
- Methyl (3-oxo-2-pentylcyclopentyl)acetate Synonym
- MDJ Synonym
- 2-[3-Oxo-2-(pentan-1-yl)cyclopentyl]acetic acid methyl ester Synonym
- Dihydrojasmonic acid methyl Synonym
- Methyl 2-(3-oxo-2-pentylcyclopentyl)acetate Synonym
- Methyl 2-(3-oxo-2-pentylcyclopentyl)ethanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.32 g/mol | CAS Common Chemistry |
| 226.31599999999995 g/mol | RDKit | |
| 226.316 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_dihydrojasmonate | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CC1CCC(=O)C1CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KVWWIYGFBYDJQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hedione | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 2.725100000000001 | RDKit |
| 2.7251 | RDKit | |
| Molar Refractivity | 61.996000000000045 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8462 | RDKit |
| 0.85 | chempirical lib | |
| Exact Mass | 226.156894564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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MW = 226.32 g/mol. Edit any field — others recompute live.
