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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
Names and Synonyms:
Methyl Jasmonate
Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-penten-1-yl-, methyl ester, (1R,2R)-
Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester, (Z)-trans-
Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester, [1R-[1α,2β(Z)]]-
Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-pentenyl-, methyl ester, (1R,2R)-
Methyl jasmonate
Methyl cis-jasmonate
(-)-Methyl jasmonate
Jasmonic acid methyl ester
(-)-Jasmonic acid methyl ester
(3R,7R)-Methyl jasmonate
Methyl jasmonic acid
(Z)-Methyl jasmonate
(1R,2R)-Jasmonic acid methyl ester
Methyl 2-((1R,2R)-3-oxo-2-((Z)-pent-2-en-1-yl)cyclopentyl)acetate
Identifiers:
SMILES:
CC/C=CC[C@H]1C(=O)CC[C@@H]1CC(=O)OC
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
Key Properties
Boiling Point
93 °C @ Press: 0.02 Torr
CAS Common Chemistry
Density
1.02 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 | 224.30 g/mol | CAS Common Chemistry |
| 224.29999999999995 g/mol | RDKit | |
| 224.1412445 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.021 g/cm3 @ Temp: 22.6 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_jasmonate | CAS Common Chemistry |
| Boiling Point | 93 °C @ Press: 0.02 Torr | 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 |
| 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 |
| LogP | 2.501100000000001 | RDKit |
| Molar Refractivity | 61.902000000000044 | RDKit |
