(±)-2-Allyl-4-hydroxy-3-methylcyclopent-2-en-1-on

2-Cyclopenten-1-one, 4-hydroxy-3-methyl-2-(2-propen-1-yl)-

HCID 11083CAS 29605-88-7

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Grundinformationen

Standard-SMILES: C=CCC1=C(C)C(O)CC1=O
InChIKey: KZYVOZABVXLALY-UHFFFAOYSA-N
Summenformel: C9H12O2
Durchschnittliche Molmasse: 152,19 g/mol
Monoisotopische Masse: 152,08372962

Überblick

2-Allyl-4-hydroxy-3-methyl-2-cyclopenten-1-one has been reported in Zanthoxylum simulans with data available.

Namen und Bezeichner

Bevorzugter Name: 2-Cyclopenten-1-one, 4-hydroxy-3-methyl-2-(2-propen-1-yl)-
IUPAC: 4-hydroxy-3-methyl-2-prop-2-enylcyclopent-2-en-1-one
Lokaler Name: (±)-2-Allyl-4-hydroxy-3-methylcyclopent-2-en-1-on
Englischer Name: 2-Allyl-4-hydroxy-3-methyl-2-cyclopenten-1-one
Summenformel: C9H12O2
Molmasse: 152.19

Namen und Synonyme

Allethrolone29605-88-74-hydroxy-3-methyl-2-prop-2-enylcyclopent-2-en-1-oneNSC-421928S434R5MLE2-Cyclopenten-1-one, 4-hydroxy-3-methyl-2-(2-propen-1-yl)-DTXSID80885458RefChem:110763DTXCID901009701249-724-0Allethrolon2-Allyl-4-hydroxy-3-methyl-2-cyclopenten-1-one

Weitere Namen anzeigen

NSC42192NSC 42192Allethrelone(R,S)-Allethrolone(+/-)-2-CYCLOPENTEN-1-ON()-2-allyl-4-hydroxy-3-methylcyclopent-2-en-1-one(±)-2-allyl-4-hydroxy-3-methylcyclopent-2-en-1-oneR，S-2-methyl-3-(2-propynyl)-4-oxo cyclopent-2-enol

551-45-12-Cyclopenten-1-one, 4-hydroxy-3-methyl-2-(2-propenyl)-4-hydroxy-3-methyl-2-(prop-2-en-1-yl)cyclopent-2-en-1-one4-Hydroxy-3-methyl-2-(2-propenyl)-2-cyclopentene-1-one(1)-2-Allyl-4-hydroxy-3-methylcyclopent-2-en-1-one2-Cyclopenten-1-one, 2-allyl-4-hydroxy-3-methyl-Allethrolone (VAN)4-hydroxy-3-methyl-2-prop-2-enyl-cyclopent-2-en-1-one

Datenbank-Bezeichner

CAS: 29605-88-7、551-45-1
PubChem CID: 11083
DTXSID: DTXSID80885458
UNII: 8S434R5MLE
EC Number: 249-724-0、684-367-8
Nikkaji: J68.884C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,4
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 226

Physikochemische Eigenschaften

Siedepunkt: 100 · 100-103 °C(Press: 0.15 Torr)
Dichte: 1.082 · 1.082±0.06 g/cm3(Predicted)
pka: 12.94 · 12.94±0.60(Predicted)
LogP: 0.42 · 0.420 (est)
EPA chemische Informationen: 2 · 2-Cyclopenten-1-one, 4-hydroxy-3-methyl-2-(2-propenyl)- (29605-88-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]