alpha-Irone

HCID 5371002CAS 1335-94-0

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Grundinformationen

Standard-SMILES: CC(=O)/C=C/C1C(C)=CCC(C)C1(C)C
InChIKey: JZQOJFLIJNRDHK-CMDGGOBGSA-N
Summenformel: C14H22O
Durchschnittliche Molmasse: 206,32 g/mol
Monoisotopische Masse: 206,16706532

Namen und Bezeichner

Bevorzugter Name: alpha-Irone
IUPAC: (E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one

Namen und Synonyme

alpha-Irone79-69-6Methyl alpha-ionone6-Methyl-alpha-ionone4-(2,5,6,6-Tetramethylcyclohex-2-enyl)but-3-en-2-oneFEMA No. 25974-(2,5,6,6-Tetramethyl-2-cyclohexen-1-yl)-3-buten-2-oneDTXSID4047042CHEBI:10284DTXCID10196549(3E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-oneO3M0L879K6

Weitere Namen anzeigen

RefChem:915528201-219-66-MethyliononeIrone4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-onealpha-Ironalpha-Ionone, methyl-6-Methyl ionone

Datenbank-Bezeichner

CAS: 1335-94-0、79-69-6
PubChem CID: 5371002
DTXSID: DTXSID4047042
ChEMBL: CHEMBL3183603
ChEBI: CHEBI:10284
EC Number: 201-219-6
Nikkaji: J4.239K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,2
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 307

Experimentelle und physikochemische Eigenschaften

Density0.932-0.939

Solubility · 2 Einträge

110 mg/L @ 20 °C (exp)

1 ml in 4 ml 70% alcohol (in ethanol)

Boiling Point · 2 Einträge

110.00 to 112.00 °C. @ 3.00 mm Hg

110 -112 °C (3.2 mm Hg)

Melting Point< 25 °C

Refractive Index1.497-1.503

Physical Description · 2 Einträge

Solid

colourless to pale yellow liquid

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 78.5% (1323 of 1686) of all reports.

H412 (17.7%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1686 reports by companies from 6 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 1323 of 1686 reports by companies.；There are 5 notifications provided by 363 of 1686 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Warning

Gefahrenhinweise

Regulatory Information · 5 Einträge

Chemical: 3-Buten-2-one, 4-(2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-

Chemical: Irone

Regulation (EC) No 1831/2003 (amended)

Status: Active Update: 09-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19700

3-Buten-2-one, 4-(2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety Information · 2 Einträge

IMAP assessments - Ionones: Human health tier II assessment；Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazard Classes and Categories · 3 Einträge

Aquatic Chronic 3 (17.7%)

Skin irritation - category 2；Skin sensitisation - category 1