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

HCID 11083CAS 29605-88-7

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Basic information

Standard SMILES: C=CCC1=C(C)C(O)CC1=O
InChIKey: KZYVOZABVXLALY-UHFFFAOYSA-N
Molecular formula: C9H12O2
Average molar mass: 152.19 g/mol
Monoisotopic mass: 152.08372962

Overview

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

Names & identifiers

Preferred 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
English name: 2-Allyl-4-hydroxy-3-methyl-2-cyclopenten-1-one
Molecular formula: C9H12O2
Molecular weight: 152.19

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 226

Physicochemical properties

Boiling point: 100 · 100-103 °C(Press: 0.15 Torr)
Density: 1.082 · 1.082±0.06 g/cm3(Predicted)
pka: 12.94 · 12.94±0.60(Predicted)
LogP: 0.42 · 0.420 (est)
EPA Substance Registry System: 2 · 2-Cyclopenten-1-one, 4-hydroxy-3-methyl-2-(2-propenyl)- (29605-88-7)
Symbol(GHS): 9 · GHS09
Signal word: Warning
Hazard statements: 400 · H400
Precautionary statements: 273 · P273-P391-P501
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 6 items

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]