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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
Names and Synonyms:
Methyl Dihydrojasmonate
Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester
Methyl (2-pentyl-3-oxocyclopentyl)acetate
Kharismal
Hedione
Methyl (3-oxo-2-pentylcyclopentyl)acetate
MDJ
2-[3-Oxo-2-(pentan-1-yl)cyclopentyl]acetic acid methyl ester
Dihydrojasmonic acid methyl
Methyl 2-(3-oxo-2-pentylcyclopentyl)acetate
Methyl 2-(3-oxo-2-pentylcyclopentyl)ethanoate
Identifiers:
SMILES:
CCCCCC1C(=O)CCC1CC(=O)OC
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
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 | 226.32 g/mol | CAS Common Chemistry |
| 226.31599999999995 g/mol | RDKit | |
| 226.156894564 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 |
| Methyl dihydrojasmonate | 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 |
| LogP | 2.725100000000001 | RDKit |
| Molar Refractivity | 61.996000000000045 | RDKit |
