CAS No.: 20073-13-6 — Methyl 2-(trans-3-oxo-2-((Z)-pent-2-en-1-yl)cyclopentyl)acetate (rac-trans Jasmonic Acid Methyl Ester)

1. Primary Information

English name:	Methyl 2-(trans-3-oxo-2-((Z)-pent-2-en-1-yl)cyclopentyl)acetate
CAS No.:	20073-13-6
Molecular formula:	C₁₃H₂₀O₃
Molecular weight:	224.30 g/mol
SMILES:	CCC=CCC1C(CCC1=O)CC(=O)OC
Structural class:
Other identifiers:	3-oxo-2-(2-pentenyl)cyclopentaneacetic acid methyl ester jasmonic acid methyl ester methyl epijasmonate methyl jasmonate

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	-	2240	2-8°C	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 36 36 0 1 0 0 0 0 0999 V2000 0.0509 -2.8636 1.6773 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5815 0.8007 0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6070 1.9892 -0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 -0.4430 -0.9117 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0700 -0.7130 0.5615 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1827 -1.6962 -1.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1257 -2.8625 -0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 -2.2257 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7933 -0.2179 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4711 -0.2412 0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 1.2574 0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2777 0.9965 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4151 1.9620 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3896 1.3410 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1881 1.8726 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7184 1.0434 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2307 0.4353 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6701 -0.3046 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2655 -1.6384 -1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2932 -1.8186 -2.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5901 -3.6780 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 -3.2245 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3520 -1.0941 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0340 -0.0684 -2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2182 -0.7262 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7073 -0.5858 1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9023 1.7928 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.0448 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9924 0.4426 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5590 2.0528 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 0.3068 0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4296 0.6394 -0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1564 1.9503 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2203 1.5904 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 2.7846 0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6568 2.0376 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 11 27 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

methyl 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate

4.2 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-/m0/s1

4.3 InChIKey

GEWDNTWNSAZUDX-XXJOZFEBSA-N

4.4 Canonical SMILES

CCC=CCC1C(CCC1=O)CC(=O)OC

4.5 Isomeric SMILES

CC/C=C\C[C@H]1[C@@H](CCC1=O)CC(=O)OC

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)