Basic information
- CAS
79-69-6- Standard SMILES
CC(=O)C=CC1C(C)=CCC(C)C1(C)C- InChIKey
JZQOJFLIJNRDHK-UHFFFAOYSA-N- Molecular formula
- C14H22O
- Average molar mass
- 206.32 g/mol
- Monoisotopic mass
- 206.16706532
Overview
See also: alpha-Irone, cis-(+)- (annotation moved to); alpha-Irone (annotation moved to).
Names & identifiers
- Preferred name
- 3-Buten-2-one, 4-(2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-
- IUPAC
- 4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one
- English name
- IRONE
- Molecular formula
- C14H22O
- Molecular weight
- 206.32
Names & synonyms
CID 6609Irone; alpha-Irone; Ironal(R)3-Buten-2-one, 4-(2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-SCHEMBL180436orb1217639orb1685313(E)-alpha-methyl ionone (50-60%)DB-056382ALPHA-IRON, C(1)(4)H(2)(2)ONS00012910α-ironealpha-Irone
Show more names
4-(2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-3-Buten-2-oneIRONEIRON-ALPHAmethyl-alpha-inonMethyl-alpha-iononeIRONE alpha REFINEDIRONE ALPHA 6065003
Database identifiers
- CAS
79-69-6- PubChem CID
- 6609
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 307
Physicochemical properties
- Melting point
- 25 °C · <25 °C
- Boiling point
- 285.19 °C · 285.19°C (rough estimate)
- Density
- 0.934 g/mL · 0.934 g/mL at 20 °C (lit.)
- vapor pressure
- 0.4 Pa · 0.4Pa at 20℃
- FEMA
- 2597 · 2597 | ALPHA-IRONE
- refractive index
- 20 · n 20/D 1.492
- FLAVIS Number
- 7.011 · 07.011 | 4-(2,5,6,6-Tetramethyl-2-cyclohexenyl)-3-buten-2-one
- Flash point
- Not applicable
- form
- Liquid
- Odor
- 10 % · at 10.00 % in dipropylene glycol. orris floral berry violet woody powdery
- Odor Type
- floral
- JECFA Number
- 403 · 403
- Merck
- 13 · 13,5111
- BRN
- 1343498 · 1343498
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- EN0335000
- Symbol(GHS)
- GHS09
- safety_code
- 23-24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H412-H411
- REACH Registrations
- Active
- Precautionary statements
- P273-P501
Chemistry & industry
Applications
Descriptionα-Irone has a characteristic orris and violet-like odor. The commercially prepared product corresponds generally to the α-isomer.
OccurrenceReported found in orris root, raspberry and flowers of Pittosporum sp
UsesPerfumery, violet odor. The α isomer is also used as a flavoring agent.
General DescriptionIrone is a bioactive compound that is produced by an endophytic fungus in the rhizomes of Iris germanica.
Preparation methods
PreparationBy intramolecular thermal H-ene reaction of an allysilane.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers64 total
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
河南闰霖化工有限公司+86-18738066252; +86-18738066252 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
武汉市聚舜化工有限公司
Related reactions
2 records
Compound notes
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