4-Oxoisophorone - 10mM in DMSO , CAS No.1125-21-9

CAS: 1125-21-9 Cat. No.: O420652 Molecular Weight: 152.19 Beilstein Registry Number: 2207030 EC Number: 214-406-2

GRADE & PURITY 10mM in DMSO

Synonyms

2,2,6-Trimethyl-cyclohex-5-en-1,4-dione | SY049954 | 4-Oxoisophorone, >=98%, FG | Tox21_201193 | 2,6,6-trimethylcyclohex-2-en-1,4-dione | 2,6,6-trimethylcyclohex-2-ene-1,4-dion | 2,6,6-Trimethy-2-cyclohexene-1,4-dione (4-oxoisophorone) | BBL027987 | STK80

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

2, 2, 6-Trimethyl-cyclohex-5-en-1, 4-dione | SY049954 | 4-Oxoisophorone, >=98%, FG | Tox21_201193 | 2, 6, 6-trimethylcyclohex-2-en-1, 4-dione | 2, 6, 6-trimethylcyclohex-2-ene-1, 4-dion | 2, 6, 6-Trimethy-2-cyclohexene-1, 4-dione (4-oxoisophorone) | BBL027987 | STK80

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CC1=CC(=O)CC(C1=O)(C)C
• IUPAC Name: 2,6,6-trimethylcyclohex-2-ene-1,4-dione
• InChIKey: AYJXHIDNNLJQDT-UHFFFAOYSA-N
• INCHI: 1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3
• Isomeric SMILES: CC1=CC(=O)CC(C1=O)(C)C
• WGK Germany: 3
• UN Number: 2811
• Molecular Weight: 152.19
• Beilstein: 2207030
• Reaxy-Rn: 2207030
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2207030&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones
            • Level7 Cyclohexenones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Cyclic ketones
• Direct Parent: Cyclohexenones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexenone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclohexenones. These are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Refractive Index: n20/D 1.491 (lit.)
• Flash Point(°F): 201.2 °F
• Flash Point(°C): 94 °C
• Boil Point(°C): 222 °C (lit.)
• Melt Point(°C): 26-28 °C (lit.)
• Molecular Weight: 152.190 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 152.084 Da
• Monoisotopic Mass: 152.084 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 246.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Yanyan Cao, Chuangsheng Huang, Yating Guo, Yingxin Xu, Shuying Gong, Qiang Chu, Ping Chen.  (2023)  Unraveling the contributing factors of stale odor in Longjing tea through a sensomics approach.  FOOD CHEMISTRY,      [PMID:38176144] [10.1016/j.foodchem.2023.138301]

2. Shijin Wu, Bijiao Wang, Hongde Yan.  (2022)  Semi-rational protein engineering of a novel ene-reductase from Galdieria sulphuraria for asymmetric reduction of (R)-carvone and ketoisophorone.  BIOTECHNOLOGY AND APPLIED BIOCHEMISTRY,  70  (2): (697-706).  [PMID:35906824] [10.1002/bab.2391]

3. Junyi Wang, Jing Wang, Yan Gao, Ning Zhang, Baoguo Sun, Fuping Zheng, Haitao Chen.  (2025)  Decoding Qingke's aroma compounds: Flavor contributions, interactions and barley contrast.  FOOD CHEMISTRY,      [PMID:41109048] [10.1016/j.foodchem.2025.146612]