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CAS 1101843-02-0 Methyl Jasmonate (mixture of isomers) molecular structure lightbox
CAS RN: 1101843-02-0

Methyl Jasmonate (mixture of isomers)

  • Product code: SSC-011384
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1101843-02-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Shanghai Inquiry

1101843-02-0 / methyl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate

Methyl 3-oxo-2-(pent-2-enyl)cyclopentaneacetate | RefChem:815606 | 254-705-5

Standard CAS: 1101843-02-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1101843-02-0
Multi CAS
Yes
Molecular Formula
C13H20O3
Molecular Weight
224.300000
Exact Mass
224.141245
SMILES
CC/C=C\CC1C(CCC1=O)CC(=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-
InChIKey
GEWDNTWNSAZUDX-PLNGDYQASA-N
Synonyms
Methyl 3-oxo-2-(pent-2-enyl)cyclopentaneacetate RefChem:815606 254-705-5 Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester methyl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.69
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
61.9
TPSA
43.37

LogP / Solubility

WLOGP
2.5
MLOGP
2.2
XLogP3
1.9
Consensus LogP
2.2
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (19%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (19%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501

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