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Synthetic aroma chemicals

I2-Ionone

Also known as beta-Ionone, (E)-beta-Ionone, trans-beta-Ionone

CAS 79-77-6Formula C13H20OMolar mass 192.30 g/molEC 201-224-3
GHS hazard pictograms. Pictograms: Hazardous to the environment 44 suppliers listed
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I2-Ionone chemical structure, C13H20O, CAS 79-77-6
2D chemical structure

Key facts

What buyers check first

All properties
Appearance
Colorless to pale, straw-colored liquid
Melting point
-35 °C
Boiling point
271 °C
Density
0.9461 at 20/4 °C
Flash point
>113
HS code
291423
Category
Synthetic aroma chemicals
Illustrative photo, 200 litre blue HDPE drums of liquid in a warehouse
Typical packagingIllustrative packaging image, not the actual product

What is I2-Ionone?

Plain description, key identifiers and synonyms

Beta-ionone is an ionone that is but-3-en-2-one substituted by a 2,6,6-trimethylcyclohex-1-en-1-yl group at position 4. It has a role as an antioxidant and a fragrance.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CAS number
79-77-6 CAS number cross-checkedOther or deprecated CAS: 14901-07-6, 85949-43-5
EC numbers
201-224-3, 238-969-9, 288-959-3
Molecular formula
C13H20O
UNII
A7NRR1HLH6
MDL number
MFCD00001549
InChIKey
PSQYTAPXSHCGMF-BQYQJAHWSA-N
InChI
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
Canonical SMILES
CC(=O)C=CC1=C(C)CCCC1(C)C
Isomeric SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=O)C

Synonyms

  • beta-Ionone
  • (E)-beta-Ionone
  • trans-beta-Ionone
  • (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
  • (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
  • 4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one
  • (E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
  • 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)-
  • [E]-4-[2,6,6-trimethyl-1-cyclohexen-1-yl]-3-buten-2-one
  • 4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one
  • b-ionone
  • (E)-4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one
  • (E)-|A-Ionone
  • 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (3E)-
  • beta-E-Ionone
  • Ionone, beta-
  • beta-Jonone
  • Ionone, beta
  • beta-Cyclocitrylideneacetone
  • beta-Ionene
  • 4-(2,6,6-Trimethyl-1(or 2)-cyclohexen-1-yl)-3-buten-2-one
  • 4-(2,6,6-trimethyl-1-cyclohexene-1-yl)-3-buten-2-one
  • ss-Ionone
  • beta-Ionone, synthetic
  • 4-(2,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one
Show all 34 synonyms
  • 3-Buten-2-one,6,6-trimethyl-1-cyclohexen-1-yl)-
  • 4-(2,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
  • 4-(2,6-Trimethyl-1-cyclohexen-l-yl)-3-buten-2-one
  • (E)-1-(2,6,6-Trimethyl-1-cyclohexenyl)-1-butene-3-one
  • (3E)-4-(2,6,6-trimethylcyclohex-1-enyl)but-3-en-2-one
  • beta ionone
  • beta-Ionon
  • E-beta-ionone
  • beta -E-ionone

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

Appearance
Colorless to pale, straw-colored liquidexp.
Odour
Warm woody, dry, and fruity odorexp.
Taste
Woody, berry, floral, green and fruityexp.
Melting point
-35 °Cexp.
Boiling point
271 °Cexp.
Density
0.9461 at 20/4 °Cexp.
Flash point
>113exp.
Autoignition temperature
250 °Cexp.
Solubility
In water, 169 mg/L at 25 °Cexp.
Vapour pressure
0.054 mm Hg at 25 °Cexp.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
192.30 g/molcalc.
Exact mass
192.1514 Dacalc.
LogP (octanol/water)
3.66calc.
Topological polar surface area
17.07 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
1calc.
Rotatable bonds
2calc.
Heavy atoms
14calc.
Rings
1calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.62calc.
Formal charge
0calc.
Stereocentres
0calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, C1=CCCCC1

C1=CCCCC1

1 ring, 6 atoms, the Cyclohexene ring system.

5,167 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS classification
Hazard pictograms
GHS09: Hazardous to the environment
Hazardous to the environment
100NFPA 704 rating

Hazard statements

  • H411Toxic to aquatic life with long lasting effects.
Precautionary statements (3)
  • P273Avoid release to the environment.
  • P391Collect spillage.
  • P501Dispose of contents and container in accordance with local regulations.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Full safety data and first aid

I2-Ionone suppliers

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All 44 suppliers
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Where suppliers are based

44 suppliers in 9 countries

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I2-Ionone price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Fragrance ingredient in perfumery, in cosmetics and personal care products, in household cleaners and detergents. Flavoring agent in beverages, baked goods, and candies. (Ionone).

Beta-Ionone is of use, not only in perfumery, but also as a key intermediate in the synthesis of Vitamins A, E, and K.

Reported uses (ppm):

Table: Reported uses (ppm): (Flavor and Extract Manufacturers' Association, 1994) [Table#8263].

Industrial uses: Other, Fragrance.

Consumer uses: Other, Fragrance.

Roles

  • antioxidant
  • fragrance

Functional uses

  • Flavouring and nutrient
  • Fragrance

How it is made

By condensing citral with acetone to form pseudoionone, which is then cyclized by acid-type reagents.

Regulatory status

Inventories, regulations and trade controls that list this substance

United States

  • TSCA inventory (USA)
    Status: Active in US commerce

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code I2-Ionone is traded under.

HS 2914.23Indicative HS code

Ionones and methylionones

World exports in 2024
$145M
+11.9% vs 2023, imports $157M
2019 to 2024
Top exporters
  1. China29.6%
  2. Germany24.0%
  3. Switzerland * partner reported23.5%
Top importers
  1. United States16.5%
  2. Netherlands10.2%
  3. Singapore10.2%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for I2-Ionone is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about I2-Ionone, based on the data on this page

What is I2-Ionone?

Beta-ionone is an ionone that is but-3-en-2-one substituted by a 2,6,6-trimethylcyclohex-1-en-1-yl group at position 4. It has a role as an antioxidant and a fragrance.

What is the CAS number of I2-Ionone?

The CAS registry number of I2-Ionone is 79-77-6. Other or deprecated CAS numbers: 14901-07-6, 85949-43-5.

What is the molecular formula and weight of I2-Ionone?

The molecular formula of I2-Ionone is C13H20O and its molar mass is 192.30 g/mol.

What is I2-Ionone used for?

Fragrance ingredient in perfumery, in cosmetics and personal care products, in household cleaners and detergents. Flavoring agent in beverages, baked goods, and candies. (Ionone). Beta-Ionone is of use, not only in perfumery, but also as a key intermediate in the synthesis of Vitamins A, E, and K.

Is I2-Ionone hazardous?

I2-Ionone has a GHS hazard classification. Main hazards: toxic to aquatic life with long lasting effects. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of I2-Ionone?

I2-Ionone is usually classified under HS code 291423 (Ionones and methylionones). This is indicative, confirm it with your customs broker before shipping.

Where can I buy I2-Ionone?

CompoundList lists 44 suppliers of I2-Ionone in China, United States, India, Canada and 5 more. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

Where can I buy I2-Ionone in India?

7 suppliers in India list I2-Ionone on CompoundList. Filter the suppliers list by country and send a request to compare prices, grades and delivery times.

What is the price of I2-Ionone?

Suppliers quote I2-Ionone on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle I2-Ionone

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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