Basic information
- CAS
31798-12-6- Standard SMILES
CC(=O)C=CC1C(C)=CCCC1(C)C- InChIKey
UZFLPKAIBPNNCA-UHFFFAOYSA-N- Molecular formula
- C13H20O
- Average molar mass
- 192.3 g/mol
- Monoisotopic mass
- 192.15141526
Overview
See also: Alpha-Ionone (annotation moved to).
Names & identifiers
- Preferred name
- Ionone
- IUPAC
- 4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
Names & synonyms
DTXSID7044477IrisoneQP734LIN1KRefChem:1087416CHEBI:49248DTXCID30809689232-396-8939-953-08013-90-9Ionone.alpha.-Ionone31798-12-6
Show more names
SCHEMBL112671UZFLPKAIBPNNCA-UHFFFAOYSA-N(E)-(+-)-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-oneNS000792894-(2,6,6-Trimethyl-2-cyclohexenyl)-3-buten-2-one
Database identifiers
- CAS
31798-12-6、6901-97-9、8013-90-9- PubChem CID
- 24680
- DTXSID
DTXSID7044477- EC Number
- 232-396-8、250-812-6、939-953-0
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 282
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Ionone (mixed isomers)) -> IFRA transparency List
Physical DescriptionLiquid
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
H411 (> 99.9%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1647 reports by companies from 6 notifications to the ECHA C&L Inventory.
H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Ionone
Ionone is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Ionone are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Ionone: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Ionones: Human health tier II assessment
Hazard Classes and Categories
Aquatic Chronic 2 (> 99.9%)
Aquatic Chronic 2 (100%)
Skin irritation - category 2
Self-reactive substances and mixtures - Type G
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 22,360 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 39 consumer products that contain Ionone in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
Ionone: ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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