Back to Search
Molecule
Methyl Jasmonate
CAS: 1211-29-6 · C13H20O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1211-29-6
- Molecular Formula
- C13H20O3
- Molecular Mass
- 224.30 g/mol
Identifiers
CAS Registry Number
1211-29-6
SMILES
CC/C=CC[C@H]1C(=O)CC[C@@H]1CC(=O)OC
InChI Key
GEWDNTWNSAZUDX-WQMVXFAESA-N
InChI
InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1
Names and Synonyms
- Methyl Jasmonate Synonym
- Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-penten-1-yl-, methyl ester, (1R,2R)- Synonym
- Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester, (Z)-trans- Synonym
- Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester, [1R-[1α,2β(Z)]]- Synonym
- Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-pentenyl-, methyl ester, (1R,2R)- Synonym
- Methyl jasmonate Synonym
- Methyl cis-jasmonate Synonym
- (-)-Methyl jasmonate Synonym
- Jasmonic acid methyl ester Synonym
- (-)-Jasmonic acid methyl ester Synonym
- (3R,7R)-Methyl jasmonate Synonym
- Methyl jasmonic acid Synonym
- (Z)-Methyl jasmonate Synonym
- (1R,2R)-Jasmonic acid methyl ester Synonym
- Methyl 2-((1R,2R)-3-oxo-2-((Z)-pent-2-en-1-yl)cyclopentyl)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.30 g/mol | CAS Common Chemistry |
| 224.29999999999995 g/mol | RDKit | |
| 224.3 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.021 g/cm3 @ 22.6 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_jasmonate | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CC1CCC(=O)C1CC=CCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GEWDNTWNSAZUDX-WQMVXFAESA-N | CAS Common Chemistry |
| Name | (-)-Methyl jasmonate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 2.501100000000001 | RDKit |
| 2.5011 | RDKit | |
| Molar Refractivity | 61.902000000000044 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6923 | RDKit |
| 0.69 | chempirical lib | |
| Exact Mass | 224.1412445 g/mol | RDKit |
| Boiling Point | 93 °C @ 0.02 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 = 224.30 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H20O3.
