3-Hepten-2-one

Base Information

• Chemical Name: 3-Hepten-2-one
• CAS No.: 1119-44-4
• Molecular Formula: C₇H₁₂O
• Molecular Weight: 112.172
• Hs Code.: 2914190090
• European Community (EC) Number: 214-278-8
• UNII: TK02T5FJDO
• Nikkaji Number: J126.466D,J110.419E
• Wikidata: Q27289996
• Metabolomics Workbench ID: 5496
• Mol file: 1119-44-4.mol

Synonyms:3-hepten-2-one;3-hepten-2-one, trans-isomer;trans-3-hepten-2-one

Chemical Property of 3-Hepten-2-one

Chemical Property:

• Appearance/Colour: Colourless oily liquid; powerfull grassy-green pungent odour
• Vapor Pressure: 2.7mmHg at 25°C
• Refractive Index: 1.4450
• Boiling Point: 157.8 °C at 760 mmHg
• Flash Point: 52.2 °C
• PSA: 17.07000
• Density: 0.832 g/cm³
• LogP: 1.93170
• Water Solubility.: Soluble in alcohol and slightly soluble in water(3087 mg/L @ 25°C (est.))
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 112.088815002
• Heavy Atom Count: 8
• Complexity: 92.6

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Hepten-2-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R10:Flammable.; R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: F,Xi
• Statements: 10-11-36/37/38
• Safety Statements: 16-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC=CC(=O)C
• Isomeric SMILES: CCC/C=C/C(=O)C
• Description: 3-Hepten-2-one is a kind of ketone derivative that can be used as a favoring and fragrance agents. 3-Hepten-2-one belongs to the family of Acryloyl Compounds. It has a powerful, green grassy and caraway odor. It can be used to supply a green note to fruity compositions. It has creamy flavor to be used as caraway, passion fruit and pineapple flavors. This ketone can provide lingering rich after- notes to dairy product such as custard, melted butter, creams and cheers. It is also useful in fatty nut application such as Brazil and pine nuts. It is also useful for the production of heptan-2-one.
• Uses: It is used in most dairy flavors to add greater depth. This ketone will add lingering rich after-notes, to many processed dairy products such as custard, melted butter, creams and cheeses (Brie, Gorgonzola and blue cheeses). Also beneficial in fatty nut applications (brazil and pine nuts, cashews). It is also used to produce Heptan-2-one.

Technology Process of 3-Hepten-2-one

There total 37 articles about 3-Hepten-2-one which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 94.48%

4-Hydroxy-4-methyl-2-pentanone (123-42-2) + 4-Hydroxy-heptan-2-on (25290-14-6) → 4-methyl-pent-3-en-2-one (141-79-7) + 3-hepten-2-one (5609-09-6,69668-88-8,1119-44-4)

Guidance literature:

With sulfuric acid; In water; at 100 - 120 ℃; for 8h;

Reference yield: 53.0%

3-iodo-2-heptanone (2033-49-0) → n-pentyl methyl ketone (110-43-0) + 3-hepten-2-one (5609-09-6,69668-88-8,1119-44-4)

Guidance literature:

In hexane; at 20 ℃; for 1h; Irradiation;

DOI:10.1016/S0040-4039(99)02010-9

Reference yield: 11.16%

butyraldehyde (123-72-8) + acetone (67-64-1) → n-pentyl methyl ketone (110-43-0) + d,l-2-ethylhexanal (123-05-7) + 3-hepten-2-one (5609-09-6,69668-88-8,1119-44-4) + 4-methyl-2-pentanone (108-10-1)

Guidance literature:

With sodium hydroxide; hydrogen; 1% Pd/C; In water; at 100 - 125 ℃; for 0.133333 - 1h; under 15001.5 - 16274.9 Torr; Product distribution / selectivity; Heating / reflux;

upstream raw materials:

4-methyleneoxetan-2-one

butyraldehyde

(E)-hept-4-en-2-one

3-hydroxy-2-heptanone

Downstream raw materials:

toluene

n-pentyl methyl ketone

d,l-2-ethylhexanal

4-methyl-2-pentanone

Refernces

• 1、 Marr,Stothers. "". . p. 596,597. Retrieved 1965.
• 2、 -. "A 2-heptanone synthetic method". Paragraph 0048-0051. . Retrieved 2017/01/26.