3-Oxo-2-pentylcyclopentanessigsure

Cyclopentaneacetic acid, 3-oxo-2-pentyl-

HCID 107126CAS 3572-64-3

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Grundinformationen

Standard-SMILES: CCCCCC1C(=O)CCC1CC(=O)O
InChIKey: PQEYTAGBXNEUQL-UHFFFAOYSA-N
Summenformel: C12H20O3
Durchschnittliche Molmasse: 212,28 g/mol
Monoisotopische Masse: 212,1412445

Überblick

9,10-Dihydrojasmonic acid is a member of Jasmonate derivatives. It is functionally related to a jasmonic acid.

Namen und Bezeichner

Bevorzugter Name: Cyclopentaneacetic acid, 3-oxo-2-pentyl-
IUPAC: 2-(3-oxo-2-pentylcyclopentyl)acetic acid
Lokaler Name: 3-Oxo-2-pentylcyclopentanessigsure
Englischer Name: 3-oxo-2-pentylcyclopentaneacetic acid
Summenformel: C12H20O3
Molmasse: 212.29

Namen und Synonyme

3572-64-33-Oxo-2-pentylcyclopentaneacetic acidCyclopentaneacetic acid, 3-oxo-2-pentyl-EINECS 222-687-8DTXSID30883989RefChem:580971DTXCID301023464222-687-8Dihydrojasmonic acid2-(3-oxo-2-pentylcyclopentyl)acetic acidMFCD18781916(+/-)-Dihydrojasmonic Acid

Weitere Namen anzeigen

(±)-Dihydrojasmonic AcidDihydrojasmonicAcid>(+/-)-Dihydrojasmonic acid(±)-9,10-Dihydrojasmonic Acid(±)-Dihydrojasmonic acid(±)-9,10-DIHYDROJASMONIC ACID (DJA)2-Pentyl-3-oxocyclopentylacetic acid

(+/-)-9,10-Dihydrojasmonic Acid(3-oxo-2-pentylcyclopentyl)acetic acid9,10-Dihydrojasmonic acid2-Amyl-3-oxocyclopentaneacetic Acid2-Amyl-3-(carboxymethyl)cyclopentanoneSpecPlus_000429Spectrum2_001650Spectrum3_001615

Datenbank-Bezeichner

CAS: 3572-64-3、98674-52-3
PubChem CID: 107126
DTXSID: DTXSID30883989
ChEMBL: CHEMBL3039153
ChEBI: CHEBI:177664
EC Number: 222-687-8
Nikkaji: J216.211C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 54,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 6
Schwere Atome: 15
Formalladung: 0
Komplexität: 235

Experimentelle und physikochemische Eigenschaften

Collision Cross Section147 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physikochemische Eigenschaften

Siedepunkt: 361.9 · 361.9±15.0 °C(Predicted)
Dichte: 1.038 · 1.038±0.06 g/cm3(Predicted)
Brechungsindex: 1.47 · 1.4700-1.4750
storage temp.: -20 °C · Keep in dark place,Sealed in dry,Store in freezer, under -20°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Oil
pka: 4.52 · 4.52±0.10(Predicted)
Farbe: Colourless
InChI: 1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-10H,2-8H2,1H3,(H,14,15)
InChIKey: PQEYTAGBXNEUQL-UHFFFAOYSA-N
SMILES: O=C1C(CCCCC)C(CC1)CC(O)=O
EPA chemische Informationen: 3 · Cyclopentaneacetic acid, 3-oxo-2-pentyl- (3572-64-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P354+P338, P317, P321, P332+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Cyclopentaneacetic acid, 3-oxo-2-pentyl-

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: WGK 3
tsca: TSCA listed
hs_code: 2915.90.5050
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsExtracellular

Verwendung und Herstellung

General Manufacturing InformationCyclopentaneacetic acid, 3-oxo-2-pentyl-: ACTIVE

Anwendungen

Verwenden(±)-9,10-Dihydrojasmonic Acid can be used as analyte in biological and analytical study for UHPLC-MS/MS based target profiling of stress-induced phytohormones including jasmonic acid and its precursors and amino acid conjugates.