Cas no 1073-13-8 (4,4-dimethylcyclohex-2-en-1-one)
4,4-dimethylcyclohex-2-en-1-one Chemical and Physical Properties
Names and Identifiers
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- 4,4-Dimethyl-2-cyclohexen-1-one
- 4,4-DIMETHYL-2-CYCLOHEXENE-1-ONE
- 4,4-Dimethyl-2-cyclohexenone
- 4,4-Dimethylcyclohexenone
- 4,4-Dimethylcyclohex-1-en-2-one
- 4,4-Dimethylcyclohex-2-enone
- 4,4-Dimethylcyclohex-2-en-1-one
- 6,6-Dimethylcyclohexen-3-one
- 6,6-Dimethylcyclohexene-3-one
- 3,3-Dimethylcyclohexene-6-one
- 2-Cyclohexen-1-one, 4,4-dimethyl-
- HAUNPYVLVAIUOO-UHFFFAOYSA-N
- 10J1HF864Z
- 4,4-dimethyl-cyclohex-2-en-1-one
- PubChem17152
- 4,4-dimethyl-cyclohexen-1-one
- 4,4-dimethyl-cyclohex-2-enone
- A801667
- CL3492
- AM84327
- DTXSID70147996
- 1073-13-8
- 4,4-Dimethyl-cyclohexene-1-one
- MFCD00009695
- FT-0617080
- 4,4-dimethyl-1-cyclohex-2-enone
- DS-14987
- J-001784
- SY004731
- GEO-01169
- 4,4-Dimethyl-2-cyclohexen-1-one, 97%
- J-514020
- 2-Cyclohexen-1-one,4,4-dimethyl-
- AC-7019
- CS-0128266
- InChI=1/C8H12O/c1-8(2)5-3-7(9)4-6-8/h3,5H,4,6H2,1-2H
- AKOS005259808
- EN300-129236
- D3852
- SCHEMBL430665
- UNII-10J1HF864Z
- 4,4-dimethylcyclohex- 2-en-1-one
- DB-008359
- BBL102646
- STL556450
- DTXCID6070487
- 672-151-6
- 4,4-dimethylcyclohex-2-en-1-one
-
- MDL: MFCD00009695
- Inchi: 1S/C8H12O/c1-8(2)5-3-7(9)4-6-8/h3,5H,4,6H2,1-2H3
- InChI Key: HAUNPYVLVAIUOO-UHFFFAOYSA-N
- SMILES: O=C1C=CC(C)(C)CC1
Computed Properties
- Exact Mass: 124.08900
- Monoisotopic Mass: 124.089
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 9
- Rotatable Bond Count: 0
- Complexity: 154
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: 2
- XLogP3: 1.8
- Topological Polar Surface Area: 17.1
Experimental Properties
- Color/Form: Liquid
- Density: 0.944?g/mL?at 25?°C(lit.)
- Boiling Point: 74°C/14mmHg(lit.)
- Flash Point: Degrees Fahrenheit:147.2°F
Degrees Celsius:64°C - Refractive Index: n20/D 1.473(lit.)
- PSA: 17.07000
- LogP: 1.93170
- Solubility: Not determined
- λmax: 318(EtOH)(lit.)
- Sensitiveness: Air Sensitive
4,4-dimethylcyclohex-2-en-1-one Security Information
- Prompt:warning
- Signal Word:Warning
- Hazard Statement: H227
- Warning Statement: P210-P280-P370+P378-P403+P235-P501
- WGK Germany:3
- Hazard Category Code: 36-20/21/22
- Safety Instruction: S36/37/39-S26
-
Hazardous Material Identification:
- Storage Condition:Inert atmosphere,Room Temperature
- Risk Phrases:R36
- Safety Term:S36/37/39-26
4,4-dimethylcyclohex-2-en-1-one Customs Data
- HS CODE:2914299000
- Customs Data:
China Customs Code:
2914299000Overview:
2914299000. Other cycloalkanones without other oxygen-containing groups\Cyclic enone or cyclic terpenone. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:5.5%. general tariff:30.0%
Declaration elements:
Product Name, component content, use to, Acetone declared packaging
Summary:
2914299000. other cyclanic, cyclenic or cyclotherpenic ketones without other oxygen function. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:5.5%. General tariff:30.0%
4,4-dimethylcyclohex-2-en-1-one Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| Fluorochem | 013544-1g |
4,4-Dimethyl-2-cyclohexen-1-one |
1073-13-8 | 97% | 1g |
£10.00 | 2022-03-01 | |
| Fluorochem | 013544-5g |
4,4-Dimethyl-2-cyclohexen-1-one |
1073-13-8 | 97% | 5g |
£20.00 | 2022-03-01 | |
| Fluorochem | 013544-25g |
4,4-Dimethyl-2-cyclohexen-1-one |
1073-13-8 | 97% | 25g |
£73.00 | 2022-03-01 | |
| SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd. | D154373-5g |
4,4-dimethylcyclohex-2-en-1-one |
1073-13-8 | >96.0%(GC) | 5g |
¥116.90 | 2023-09-03 | |
| SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd. | D154373-100g |
4,4-dimethylcyclohex-2-en-1-one |
1073-13-8 | >96.0%(GC) | 100g |
¥1292.90 | 2023-09-03 | |
| SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd. | D154373-25g |
4,4-dimethylcyclohex-2-en-1-one |
1073-13-8 | >96.0%(GC) | 25g |
¥404.90 | 2023-09-03 | |
| SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd. | D154373-1g |
4,4-dimethylcyclohex-2-en-1-one |
1073-13-8 | >96.0%(GC) | 1g |
¥29.90 | 2023-09-03 | |
| Chemenu | CM204090-25g |
4,4-dimethyl-2-cyclohexen-1-one |
1073-13-8 | 97% | 25g |
$110 | 2021-06-15 | |
| Chemenu | CM204090-100g |
4,4-dimethyl-2-cyclohexen-1-one |
1073-13-8 | 97% | 100g |
$327 | 2021-06-15 | |
| Chemenu | CM204090-500g |
4,4-dimethyl-2-cyclohexen-1-one |
1073-13-8 | 97% | 500g |
$1290 | 2021-06-15 |
4,4-dimethylcyclohex-2-en-1-one Suppliers
4,4-dimethylcyclohex-2-en-1-one Related Literature
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1. Electrochemical reduction of 2-cyclohexen-1-ones in a hydroethanolic mediumEnrique Brillas,Adolfo Ortiz J. Chem. Soc. Faraday Trans. 1 1986 82 495
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Sedigheh Abedi,Alireza Azhdari Tehrani,Hosein Ghasempour,Ali Morsali New J. Chem. 2016 40 6970
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3. Free radicals from cyclic enones: an electron paramagnetic resonance investigation. Part II.1 Radical additionsAndrew Hudson,Daniel Waterman,Maria AntoniettaDella Bona,Angelo Alberti,Andrea Altieri,Massimo Benaglia,Dante Macciantelli J. Chem. Soc. Perkin Trans. 2 1998 2255
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Andrei B?doiu,Gerald Bernardinelli,Céline Besnard,E. Peter Kündig Org. Biomol. Chem. 2010 8 193
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Long V. Dinh,John A. Gladysz New J. Chem. 2005 29 173
Additional information on 4,4-dimethylcyclohex-2-en-1-one
Recent Advances in the Study of 4,4-dimethylcyclohex-2-en-1-one (CAS: 1073-13-8) in Chemical Biology and Pharmaceutical Research
4,4-dimethylcyclohex-2-en-1-one (CAS: 1073-13-8) is a cyclic enone compound that has garnered significant attention in recent years due to its versatile applications in chemical biology and pharmaceutical research. This compound serves as a key intermediate in the synthesis of various bioactive molecules and has been explored for its potential therapeutic properties. Recent studies have focused on its role in drug discovery, particularly in the development of novel anti-inflammatory and anticancer agents. The unique structural features of 4,4-dimethylcyclohex-2-en-1-one, including its α,β-unsaturated carbonyl moiety, make it a valuable scaffold for medicinal chemistry.
One of the most notable advancements in the study of 4,4-dimethylcyclohex-2-en-1-one is its application in the synthesis of prostaglandin analogs. Researchers have successfully utilized this compound as a building block to create derivatives with enhanced biological activity and selectivity. For instance, a 2023 study published in the Journal of Medicinal Chemistry demonstrated that modifications to the 4,4-dimethylcyclohex-2-en-1-one scaffold could yield compounds with potent anti-inflammatory effects, surpassing the efficacy of traditional nonsteroidal anti-inflammatory drugs (NSAIDs). These findings highlight the compound's potential as a lead structure for developing next-generation anti-inflammatory therapies.
In addition to its anti-inflammatory properties, 4,4-dimethylcyclohex-2-en-1-one has shown promise in oncology research. A recent preclinical study investigated its derivatives as inhibitors of key signaling pathways involved in cancer cell proliferation. The results, published in Bioorganic & Medicinal Chemistry Letters, revealed that certain analogs of 4,4-dimethylcyclohex-2-en-1-one exhibited selective cytotoxicity against breast cancer cell lines while sparing normal cells. This selectivity is attributed to the compound's ability to modulate reactive oxygen species (ROS) levels within cancer cells, leading to apoptosis. These findings underscore the potential of 4,4-dimethylcyclohex-2-en-1-one-based compounds as targeted anticancer agents.
The synthetic versatility of 4,4-dimethylcyclohex-2-en-1-one has also been explored in the context of green chemistry. Researchers have developed novel catalytic methods to functionalize this compound under environmentally benign conditions. A 2022 study in ACS Sustainable Chemistry & Engineering reported a metal-free, organocatalytic approach to synthesize chiral derivatives of 4,4-dimethylcyclohex-2-en-1-one with high enantioselectivity. This advancement not only expands the toolbox for asymmetric synthesis but also aligns with the growing demand for sustainable pharmaceutical manufacturing processes.
Despite these promising developments, challenges remain in the clinical translation of 4,4-dimethylcyclohex-2-en-1-one-based therapeutics. Issues such as metabolic stability, bioavailability, and off-target effects need to be addressed through further structure-activity relationship (SAR) studies. Recent computational modeling efforts, as described in a 2023 article in the Journal of Chemical Information and Modeling, have provided insights into optimizing the pharmacokinetic properties of these compounds. By leveraging in silico tools, researchers are now better equipped to design derivatives of 4,4-dimethylcyclohex-2-en-1-one with improved drug-like characteristics.
In conclusion, 4,4-dimethylcyclohex-2-en-1-one (CAS: 1073-13-8) continues to be a molecule of great interest in chemical biology and pharmaceutical research. Its applications span from anti-inflammatory and anticancer drug development to sustainable synthesis methodologies. As research progresses, this compound is expected to play an increasingly important role in the discovery of novel therapeutics. Future studies should focus on addressing the remaining challenges in drug development while exploring new biological targets for this versatile scaffold.
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