Cas no 79-77-6 (beta-Ionone, synthetic)

beta-Ionone, synthetic structure
beta-Ionone, synthetic structure
Product Name:beta-Ionone, synthetic
CAS No:79-77-6
MF:C13H20O
MW:192.297304153442
MDL:MFCD00001549
CID:34188
Update Time:2025-11-02

beta-Ionone, synthetic Chemical and Physical Properties

Names and Identifiers

    • beta-ionone
    • 4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one
    • β-Ionone
    • b-Ionone
    • IONONE,B
    • OIL
    • (3E)-4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one
    • trans-beta-Ionone
    • (E)-beta-Ionone
    • 4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one
    • .beta.-Ionone
    • (E)-4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one
    • ss-Ionone
    • beta-E-Ionone
    • beta-Cyclocitrylideneacetone
    • 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)-
    • (3E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one (ACI)
    • 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)- (8CI)
    • (E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
    • (E)-4-(2,6,6-Trimethylcyclohex-1-enyl)but-3-en-2-one
    • (E)-β-Ionone
    • Ionone beta
    • trans-β-Ionone
    • trans-β-Lonone
    • ?2-Ionone
    • beta-Ionon
    • beta-Ionone, synthetic
    • MDL: MFCD00001549
    • 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+
    • InChI Key: PSQYTAPXSHCGMF-BQYQJAHWSA-N
    • SMILES: C(/C1=C(C)CCCC1(C)C)=C\C(=O)C
    • BRN: 1909544

Computed Properties

  • Exact Mass: 192.15100
  • Monoisotopic Mass: 192.151415
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 2
  • Complexity: 292
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: 2
  • XLogP3: 2.9
  • Topological Polar Surface Area: 17.1

Experimental Properties

  • Color/Form: Light yellow to colorless liquid with violet fragrance, But the woody fragrance is more prominent.
  • Density: 0.945
  • Melting Point: -49°C
  • Boiling Point: 126-128 oC (12 mmHg)
  • Flash Point: >110 oC
  • Refractive Index: 1.52
  • Solubility: 0.11g/l insoluble
  • Water Partition Coefficient: Soluble in water (0.11 mg/mI at 20°C).
  • PSA: 17.07000
  • LogP: 3.65820
  • Merck: 14,5056
  • Solubility: Soluble in ethanol, ether, propylene glycol, slightly soluble in water and glycerol

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beta-Ionone, synthetic Production Method

Production Method 1

Reaction Conditions
1.1 Catalysts: Bromopentacarbonylmanganese ,  N-Methyl-N-(2-pyridinylmethyl)-2-pyridinemethanamine Solvents: Toluene ;  30 min, 90 °C
1.2 Reagents: Acetone Catalysts: Sodium tert-butoxide Solvents: Toluene ;  24 h, 90 °C
Reference
Transfer-dehydrogenation of secondary alcohols catalyzed by manganese NNN-pincer complexes
Budweg, Svenja; et al, Chemical Communications (Cambridge, 2019, 55(94), 14143-14146

Production Method 2

Reaction Conditions
1.1 Reagents: 2-Hydroxy-4-octoxybenzophenone ,  Sulfuric acid Solvents: 1,1,1-Trichloroethane
Reference
Synthesis of high purity beta-ionone via Claisen-Schmidt condensation of citral with acetone
, China, , ,

Production Method 3

Reaction Conditions
1.1 Reagents: Sodium hydroxide ,  Potassium persulfate Catalysts: Nickel sulfate (NiSO4) Solvents: Dichloromethane ,  Water
Reference
Nickel-catalyzed oxidation of allylic alcohols with K2S2O8
Yamazaki, Shigekazu; et al, Chemistry Letters, 1989, (8), 1361-4

Production Method 4

Reaction Conditions
Reference
Deprotection of S,S-acetals
Firouzabadi, H.; et al, Science of Synthesis, 2007, 30, 505-586

Production Method 5

Reaction Conditions
1.1 Reagents: Iodine ,  Water Solvents: 1,4-Dioxane ;  24 h, reflux; reflux → rt
1.2 Reagents: Sodium thiosulfate Solvents: Water
Reference
Iodine/water-mediated deprotective oxidation of allylic ethers to access α,β-unsaturated ketones and aldehydes
Xue, Yuntian; et al, RSC Advances, 2020, 10(25), 14720-14724

Production Method 6

Reaction Conditions
1.1 Solvents: Tetrahydrofuran ;  -78 °C
Reference
Accurate Measurements of 13C-13C J-Couplings in the Rhodopsin Chromophore by Double-Quantum Solid-State NMR Spectroscopy
Lai, Wai Cheu; et al, Journal of the American Chemical Society, 2006, 128(12), 3878-3879

Production Method 7

Reaction Conditions
1.1 Reagents: Trifluoroacetic acid ,  Sulfuric acid
Reference
Novel cyclizing agents in β-ionone synthesis from pseudoionone
Markovich, Yu. D.; et al, Khimiko-Farmatsevticheskii Zhurnal, 1998, 32(11), 36-38

Production Method 8

Reaction Conditions
1.1 Reagents: Oxygen Catalysts: Lanthanum iodide ,  4-Methoxy-5-tert-butyl-1,2-benzoquinone Solvents: Acetonitrile ;  1 h, 1 atm, rt
Reference
A bio-inspired lanthanum-ortho quinone catalyst for aerobic oxidation of alcohol
Zhang, Ruipu; et al, ChemRxiv, 2020, 1, 1-19

Production Method 9

Reaction Conditions
1.1 Reagents: Dimethyl sulfoxide ,  7,7-Dichloro-1,3,5-cycloheptatriene Solvents: Dichloromethane ;  20 min, -30 °C
1.2 20 min, -30 °C
1.3 Reagents: Triethylamine ;  -30 °C; 20 min, -30 °C → rt
Reference
Activation of DMSO for Swern-type oxidation by 1,1-dichlorocycloheptatriene
Nguyen, Thanh Vinh; et al, Tetrahedron Letters, 2014, 55(50), 6895-6898

Production Method 10

Reaction Conditions
1.1 Solvents: Diethyl ether
Reference
Substances with the odor of violets. LVI. α- and β-Cyclocitrylideneacetic acids and some related compounds
de Tribolet, P.; et al, Helvetica Chimica Acta, 1954, 37, 1798-1804

Production Method 11

Reaction Conditions
1.1 Catalysts: Sulfuric acid ;  25 °C
Reference
Sulfuric acid
Krow, Grant R., e-EROS Encyclopedia of Reagents for Organic Synthesis, 2001, 1, 1-4

Production Method 12

Reaction Conditions
1.1 Catalysts: Sulfuric acid ;  25 °C
Reference
Sulfuric Acid
Krow, Grant R., e-EROS Encyclopedia of Reagents for Organic Synthesis, 2001, ,

Production Method 13

Reaction Conditions
1.1 Solvents: Water
Reference
Volatile plant materials. XXVI. Ionones
Naves, Y. R.; et al, Helvetica Chimica Acta, 1943, 26, 2151-65

Production Method 14

Reaction Conditions
1.1 Reagents: Sulfuric acid Solvents: Nitromethane
Reference
Chemistry of unsaturated ethers. VII. Addition of the acetal of β-C14-aldehyde to 1-ethoxy-2-methyl-1,3-butadiene. A new synthesis of β-C19-aldehyde
Makin, S. M.; et al, Zhurnal Obshchei Khimii, 1961, 31, 3319-23

Production Method 15

Reaction Conditions
1.1 Reagents: Periodic acid Solvents: Tetrahydrofuran
Reference
Deblocking of dithioacetals and oxathioacetals using periodic acid under mild nonaqueous conditions
Shi, Xiao-Xin; et al, Tetrahedron Letters, 1996, 37(25), 4331-4334

Production Method 16

Reaction Conditions
1.1 Solvents: Toluene ,  Tetrahydrofuran ;  0 °C; 2 h, 0 °C → rt; 18 h, rt
1.2 Reagents: Hydrochloric acid Solvents: Water ;  rt
Reference
Photocatalytic E → Z Isomerization of β-Ionyl Derivatives
Livingstone, Keith; et al, Organic Letters, 2019, 21(23), 9677-9680

Production Method 17

Reaction Conditions
1.1 Reagents: Triethylamine Catalysts: Dichlorobis(triphenylphosphine)palladium Solvents: Dimethylformamide
Reference
Palladium-catalyzed synthesis of β-ionone from 2,2,6-trimethylcyclohexanone
Breining, Tibor; et al, Synthetic Communications, 1987, 17(1), 85-8

Production Method 18

Reaction Conditions
1.1 Reagents: Lithium chloride Solvents: Dimethyl sulfoxide ,  Water
Reference
A mild and efficient method for selective cleavage of ketals and acetals using lithium chloride in water-dimethyl sulfoxide
Mandal, Pijus Kumar; et al, Tetrahedron Letters, 1997, 38(41), 7271-7274

Production Method 19

Reaction Conditions
1.1 Reagents: Sulfuric acid Solvents: Nitromethane
Reference
Synthesis of retinals labeled with carbon-13 in the cyclohexene ring
Gebhard, R.; et al, Recueil des Travaux Chimiques des Pays-Bas, 1989, 108(6), 207-14

Production Method 20

Reaction Conditions
1.1 Reagents: Sulfuric acid Solvents: Hexane ,  Water
1.2 Reagents: Sodium hydroxide Solvents: Water
Reference
Synthesis of β-ionone
Vani, Parimi V. S. N.; et al, Synthetic Communications, 2001, 31(2), 219-224

beta-Ionone, synthetic Raw materials

beta-Ionone, synthetic Preparation Products

beta-Ionone, synthetic Suppliers

Tiancheng Chemical (Jiangsu) Co., Ltd
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(CAS:79-77-6)β-紫羅酮
Order Number:LE2473161;LE18451
Stock Status:in Stock
Quantity:25KG,200KG,1000KG
Purity:99%
Pricing Information Last Updated:Friday, 20 June 2025 12:40
Price ($):discuss personally

Additional information on beta-Ionone, synthetic

Comprehensive Guide to beta-Ionone, synthetic (CAS No. 79-77-6): Properties, Applications, and Industry Trends

beta-Ionone, synthetic (CAS No. 79-77-6) is a highly versatile organic compound widely recognized for its floral, woody, and violet-like aroma. As a key ingredient in the fragrance and flavor industries, this molecule has garnered significant attention due to its unique sensory properties and broad applicability. The compound’s chemical structure, characterized by a cyclic ketone with an unsaturated side chain, contributes to its distinct olfactory profile, making it indispensable in perfumery and food flavoring.

In recent years, the demand for synthetic beta-Ionone has surged, driven by trends in clean-label fragrances and sustainable sourcing. Consumers are increasingly seeking transparency in ingredient lists, prompting manufacturers to explore high-purity synthetic alternatives like CAS 79-77-6 to meet regulatory and ethical standards. This shift aligns with the growing popularity of vegan cosmetics and eco-friendly formulations, where synthetic compounds often outperform natural extracts in consistency and scalability.

The synthesis of beta-Ionone typically involves the condensation of citral with acetone, followed by cyclization—a process refined to achieve high yields and minimal impurities. Advanced chromatographic techniques ensure the final product meets stringent quality benchmarks, particularly for use in premium perfumes and gourmet flavorings. Researchers have also explored enzymatic pathways to produce beta-Ionone, addressing the industry’s push toward green chemistry and reduced carbon footprints.

Beyond its traditional roles, beta-Ionone (CAS 79-77-6) is gaining traction in niche markets such as functional fragrances for aromatherapy and mood-enhancing products. Studies suggest its olfactory properties may influence emotional well-being, a topic frequently searched in connection with psychoactive scents and holistic wellness. This intersection of science and sensory experience positions synthetic beta-Ionone as a compound of interest for innovators in personal care and therapeutic applications.

From an industrial perspective, the supply chain for CAS 79-77-6 remains robust, with major producers focusing on GMP-certified manufacturing to cater to pharmaceutical and food-grade applications. Regulatory bodies like the FDA and EFSA have evaluated its safety, further solidifying its status as a preferred choice for food additives and cosmetic preservatives. However, ongoing research into allergenicity and biodegradability reflects the industry’s commitment to addressing consumer concerns about synthetic vs. natural ingredients.

In conclusion, beta-Ionone, synthetic (CAS No. 79-77-6) exemplifies the synergy between chemistry and consumer needs. Its adaptability across fragrances, flavors, and emerging wellness markets underscores its enduring relevance. As sustainability and transparency dominate industry dialogues, this compound’s synthetic versatility ensures it will remain a cornerstone of modern formulation science.

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Tiancheng Chemical (Jiangsu) Co., Ltd
(CAS:79-77-6)β-紫羅酮
LE2473161;LE18451
Purity:99%/99%
Quantity:25KG,200KG,1000KG/25KG,200KG,1000KG
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