Basic information
- CAS
20483-36-7- Standard SMILES
CC(=O)CCC1=C(C)C=CCC1(C)C- InChIKey
SQFRYZPEWOZAKJ-UHFFFAOYSA-N- Molecular formula
- C13H20O
- Average molar mass
- 192.3 g/mol
- Monoisotopic mass
- 192.15141526
Overview
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.
Names & identifiers
- Preferred name
- Dihydrodehydro-beta-ionone
- IUPAC
- 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-one
- English name
- 4-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)butan-2-one
- Molecular formula
- C13H20O
- Molecular weight
- 192.3
Names & synonyms
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
Show more names
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
Database identifiers
- CAS
20483-36-7- PubChem CID
- 577126
- DTXSID
DTXSID0066618- ChEBI
CHEBI:88549- UNII
- XZS4VD987O
- EC Number
- 243-847-3
- Nikkaji
- J280.604E
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 292
Experimental & physicochemical properties
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
Physicochemical properties
- Boiling point
- 267.4 · 267.4±19.0 °C(Predicted)
- Density
- 0.893 · 0.893±0.06 g/cm3(Predicted)
- FEMA
- 3447 · 3447 | DEHYDRODIHYDROIONONE
- FLAVIS Number
- 7.115 · 07.115 | 3,4-Dehydrodihydro-beta-ionone
- Odor
- floral
- Odor Type
- floral
- JECFA Number
- 396 · 396
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 3.96 · 3.96
- Substances Added to Food (formerly EAFUS)
- DEHYDRODIHYDROIONONE
- FDA UNII
- 4 VD987O · XZS4VD987O
- EPA Substance Registry System
- 2 · 2-Butanone, 4-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)- (20483-36-7)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
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.
Hazard information
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
Safety data
- tsca
- TSCA listed
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
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
Applications
OccurrenceReported found in mimosa oil and cooked raspberries.
UsesDihydrodehydro-β-ionone was identified as a volatile oil from the leaves and stems of Albizia julibrissin Durazz.
Suppliers6 total
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]
Additional notes
DefinitionChEBI: 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 human urinary metabolite and a flavouring agent. It is a cyclohexadiene and a methyl ketone.
Related reactions
2 records
Compound notes
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