4-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)butan-2-on
Dihydrodehydro-beta-ionone
Grundinformationen
- CAS
20483-36-7- Standard-SMILES
CC(=O)CCC1=C(C)C=CCC1(C)C- InChIKey
SQFRYZPEWOZAKJ-UHFFFAOYSA-N- Summenformel
- C13H20O
- Durchschnittliche Molmasse
- 192,3 g/mol
- Monoisotopische Masse
- 192,15141526
Überblick
Dihydrodehydro-beta-ionone is a member of the class of cyclohexadienes that is cyclohexa-1,3-diene substituted by a 3-oxobutyl group at position 1 and by methyl groups at positions 2 and 6. It has a role as a flavouring agent and a human urinary metabolite. It is a cyclohexadiene and a methyl ketone.
Namen und Bezeichner
- Bevorzugter Name
- Dihydrodehydro-beta-ionone
- IUPAC
- 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-one
- Lokaler Name
- 4-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)butan-2-on
- Englischer Name
- 4-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)butan-2-one
- Summenformel
- C13H20O
- Molmasse
- 192.3
Namen und Synonyme
20483-36-7DehydrodihydroiononeDihydrodehydro-beta-ionone4-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-butanone4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-oneFEMA No. 34474-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)butan-2-one2-Butanone, 4-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-XZS4VD987O4-(2,6,6-Trimethylcyclohexa-1,3-dienyl)butan-2-oneFEMA 3447EINECS 243-847-3
Weitere Namen anzeigen
Vitamin A Impurity 28
Dihydrodehydro-.beta.-ionone7,8-Dihydro-3,4-dehydro-.beta.-ionone4-(2,6,6-Trimethyl-1,3-cyclohexadienyl)-2-butanoneDTXSID0066618CHEBI:88549DEHYDRODIHYDROIONONE [FHFI]7,8-dihydro-3,4-dehydro-beta-ionone3,4-didehydro-7,8-dihydro-beta-ionone
Datenbank-Bezeichner
- CAS
20483-36-7- PubChem CID
- 577126
- DTXSID
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,4
- Polarare Oberfläche (TPSA)
- 17,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 292
Experimentelle und physikochemische Eigenschaften
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.928-0.935
Flavoring AgentsEU Flavoring substances
Solubility
soluble in alcohol and most fixed oils; insoluble in water
(in ethanol)
Boiling Point
126.00 to 128.00 °C. @ 12.00 mm Hg
98 °C (2.6 mm Hg)
Refractive Index1.499-1.505
Physikochemische Eigenschaften
- Siedepunkt
- 267.4 · 267.4±19.0 °C(Predicted)
- Dichte
- 0.893 · 0.893±0.06 g/cm3(Predicted)
- FEMA
- 3447 · 3447 | DEHYDRODIHYDROIONONE
- Geruch (Odor)
- floral
- Geruchsart
- floral
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (89 of 89) of all reports.
Not Classified
Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: 2-Butanone, 4-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-
2-Butanone, 4-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 2-Butanone, 4-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
Sicherheitsdaten
- tsca
- TSCA listed
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular
Verwendung und Herstellung
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information2-Butanone, 4-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-: INACTIVE
Anwendungen
OccurrenceReported found in mimosa oil and cooked raspberries.
VerwendenDihydrodehydro-β-ionone was identified as a volatile oil from the leaves and stems of Albizia julibrissin Durazz.
Anbieter6 Anbieter
长沙晨辰医药科技有限公司189-75832125 13397510867 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
金瓯生物医药（南京）有限公司13000000000 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
湖北扬信医药科技有限公司07143299675 13092790750 · [email protected]
泰兴市海川生物科技有限公司19353112242 · [email protected]
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