Cas no 504-20-1 (2,6-dimethylhepta-2,5-dien-4-one)
2,6-Dimethylhepta-2,5-dien-4-one is a conjugated dienone compound characterized by its α,β-unsaturated ketone structure. This molecule exhibits notable reactivity due to its electron-deficient double bonds, making it a valuable intermediate in organic synthesis, particularly in Diels-Alder reactions and Michael additions. Its structural features, including the methyl substituents at the 2- and 6-positions, influence steric and electronic properties, enhancing selectivity in cycloaddition and nucleophilic attack processes. The compound is also of interest in fragrance and flavor applications due to its unsaturated ketone backbone, which contributes to its potential as a precursor for aroma chemicals. Its stability and well-defined reactivity profile make it suitable for research and industrial applications.
504-20-1 structure
Product Name:2,6-dimethylhepta-2,5-dien-4-one
CAS No:504-20-1
MF:C9H14O
MW:138.206862926483
MDL:MFCD00008901
CID:37859
PubChem ID:10438
Update Time:2025-06-08
2,6-dimethylhepta-2,5-dien-4-one Chemical and Physical Properties
Names and Identifiers
-
- 2,6-Dimethyl-2,5-heptadien-4-one
- 2,6-Dimethyl-2,5-heptadiene-4-one
- 2,6-dimethylhepta-2,5-dien-4-one
- Diisopropylidene Acetone
- Foron
- 2,6-dimethyl-5-heptadien-4-one
- Phorone
- Diisobutenyl ketone
- 2,5-Heptadien-4-one, 2,6-dimethyl-
- Phoron
- Phoron [German]
- s-Diisopropylidene acetone
- sym-Diisopropylidene acetone
- diisopropylideneacetone
- 2,6-dimethyl-hepta-2,5-dien-4-one
- 8F20OEI0MV
- MTZWHHIREPJPTG-UHFFFAOYSA-N
- 2,5-heptadien-4-one
- WLN: 1Y1&
- SCHEMBL157728
- AI3-00047
- CHEMBL2766015
- CS-W018571
- A871568
- Tox21_201097
- 504-20-1
- CCRIS 4350
- NCGC00248921-01
- 2,6-Dimethyl-2,5-heptadien-4-one, 95%
- NSC-403517
- CHEBI:35572
- NSC403517
- SY026937
- Q612199
- CAS-504-20-1
- DTXCID101584
- NSC38718
- NS00022246
- BRN 1699751
- InChI=1/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H
- 4-01-00-03564 (Beilstein Handbook Reference)
- PHORONE [MI]
- FT-0698485
- NCGC00258649-01
- AMY13323
- F12420
- AKOS015841777
- EN300-125149
- MFCD00008901
- WLN: 1Y1&U1V1UY1&1
- NSC 38718
- EINECS 207-986-3
- dimethylsuberate
- UNII-8F20OEI0MV
- 2 pound not6-dimethyl-5-heptadien-4-one
- GS-4453
- DTXSID1021584
- NSC-38718
- 2,6-DIMETHYL-2,5-HEPTADIEEN-4-ONE
- Diisobutenylketone
- BBL100361
- STL554155
- DB-116500
- 207-986-3
- AC-37908
- 2,6Dimethyl2,5heptadien4one
- 2,5Heptadien4one, 2,6dimethyl
- 2,6Dimethylhepta2,5dien4one
- symDiisopropylidene acetone
- 2,6-Dimethylhepta-2,5-dien-4-one; Phorone; 2,6-Dimethyl-2,5-heptadien-4-one
- FD33562
-
- MDL： MFCD00008901
- Inchi： 1S/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3
- InChI Key： MTZWHHIREPJPTG-UHFFFAOYSA-N
- SMILES： O=C(/C=C(\C)/C)/C=C(\C)/C
- BRN： 1699751
Computed Properties
- Exact Mass: 138.10400
- Monoisotopic Mass: 138.104465066g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 10
- Rotatable Bond Count: 2
- Complexity: 157
- 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: 5
- XLogP3: 2.8
- Topological Polar Surface Area: 17.1
Experimental Properties
- Color/Form: Yellow liquid, yellow green columnar crystals when cold, with special flavor.
- Density: 0.885
- Melting Point: 23-26 oC
- Boiling Point: 198-199 oC
- Flash Point: 79 oC
- Refractive Index: 1.497
- PSA: 17.07000
- LogP: 2.48790
- Merck: 7333
- Vapor Pressure: 0.38 mm Hg ( 20 °C)
- Specific Rotation: 1.497
- Solubility: It can be miscible with most organic solvents such as ethanol and ether. It can dissolve nitrocellulose, cellulose acetate, polystyrene, vinyl resin, rubber and wax. The solubility in water at 50 ℃ is 0.1%.
2,6-dimethylhepta-2,5-dien-4-one Security Information
- Signal Word：Warning
- Hazard Statement： H315; H319; H335
- Warning Statement： P261; P264; P271; P280; P302+P352; P304+P340; P305+P351+P338; P312; P321; P332+P313; P337+P313; P362; P403+P233; P405; P501
- WGK Germany：3
- RTECS：MI5500000
- Storage Condition：Store at room temperature
- Safety Term：S22;S24/25
2,6-dimethylhepta-2,5-dien-4-one Customs Data
- HS CODE：2914190090
- Customs Data：
China Customs Code:
2914190090Overview:
2914190090 Other acyclic ketones without other oxygen-containing groups.Regulatory conditions:nothing.VAT:17.0%.Tax refund rate:9.0%.MFN tariff:5.5%.general tariff:30.0%
Declaration elements:
Product Name, component content, use to, Acetone declared packaging
Summary:
2914190090 other acyclic ketones without other oxygen function.Supervision conditions:None.VAT:17.0%.Tax rebate rate:9.0%.MFN tariff:5.5%.General tariff:30.0%
2,6-dimethylhepta-2,5-dien-4-one Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| Fluorochem | 075754-1g |
2,6-Dimethyl-2,5-heptadien-4-one |
504-20-1 | 95% | 1g |
￡10.00 | 2022-03-01 | |
| Fluorochem | 075754-5g |
2,6-Dimethyl-2,5-heptadien-4-one |
504-20-1 | 95% | 5g |
￡31.00 | 2022-03-01 | |
| Fluorochem | 075754-25g |
2,6-Dimethyl-2,5-heptadien-4-one |
504-20-1 | 95% | 25g |
￡63.00 | 2022-03-01 | |
| Fluorochem | 075754-100g |
2,6-Dimethyl-2,5-heptadien-4-one |
504-20-1 | 95% | 100g |
￡242.00 | 2022-03-01 | |
| TRC | D473415-1g |
Diisopropylidene Acetone |
504-20-1 | 1g |
$ 52.00 | 2023-09-07 | ||
| TRC | D473415-2.5 g |
Diisopropylidene Acetone |
504-20-1 | 2.5 g |
$ 55.00 | 2022-01-09 | ||
| TRC | D473415-5 g |
Diisopropylidene Acetone |
504-20-1 | 5g |
$ 90.00 | 2022-01-09 | ||
| TRC | D473415-25 g |
Diisopropylidene Acetone |
504-20-1 | 25g |
$ 140.00 | 2022-01-09 | ||
| SHANG HAI XIAN DING Biotechnology Co., Ltd. | A-ET450-5g |
2,6-dimethylhepta-2,5-dien-4-one |
504-20-1 | 98% | 5g |
185.0CNY | 2021-08-04 | |
| SHANG HAI XIAN DING Biotechnology Co., Ltd. | A-ET450-1g |
2,6-dimethylhepta-2,5-dien-4-one |
504-20-1 | 98% | 1g |
56.0CNY | 2021-08-04 |
2,6-dimethylhepta-2,5-dien-4-one Related Literature
-
1. Electrocyclic reactions. Part VII. Irradiation of 3,5-dibromo-2,6-di-methylhepta-2,5-dien-4-one (αα′-dibromophorone)Charles W. Shoppee,Yueh-sha Wang J. Chem. Soc. Perkin Trans. 1 1975 1595
-
H. N. A. Al-Jallo,E. S. Waight J. Chem. Soc. B 1966 75
-
Sergio Cabani,Norberto Ceccanti J. Chem. Soc. B 1966 77
-
Romain Membrat,Alexandre Vasseur,Delphine Moraleda,Sabine Michaud-Chevallier,Alexandre Martinez,Laurent Giordano,Didier Nuel RSC Adv. 2019 9 37825
-
5. Electrophilic substitution at phosphorus: reactions of diphenylphosphinyl systems with carbonyl compoundsP. F. Cann,Stuart Warren,M. R. Williams J. Chem. Soc. Perkin Trans. 1 1972 2377
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