3-Propylpentane-2,4-dione

Base Information

• Chemical Name: 3-Propylpentane-2,4-dione
• CAS No.: 1540-35-8
• Molecular Formula: C8H14 O2
• Molecular Weight: 142.198
• Hs Code.: 2914190090
• European Community (EC) Number: 216-273-6
• NSC Number: 87947
• DSSTox Substance ID: DTXSID90165511
• Nikkaji Number: J206.765J
• Wikidata: Q83034730
• Mol file: 1540-35-8.mol

Synonyms:3-Propylpentane-2,4-dione;1540-35-8;3-n-Propyl-2,4-pentanedione;2,4-Pentanedione,3-propyl-;3-Propylacetylacetone;3-ACETYL-5-METHYLPENTAN-2-ONE;3-propyl-2,4-pentanedione;EINECS 216-273-6;NSC87947;3-Propyl-2,4-pentadione;SCHEMBL452330;2,4-Pentanedione, 3-propyl-;DTXSID90165511;NSC 87947;NSC-87947;AKOS005207041;FT-0616274

Chemical Property of 3-Propylpentane-2,4-dione

Chemical Property:

• Vapor Pressure: 0.379mmHg at 25°C
• Melting Point: 25°C
• Refractive Index: 1.4206 (estimate)
• Boiling Point: 197.4°Cat760mmHg
• PKA: 11.02±0.46(Predicted)
• Flash Point: 69.6°C
• PSA: 34.14000
• Density: 0.916g/cm³
• LogP: 1.58070
• Water Solubility.: 18.91g/L(25 oC)
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 142.099379685
• Heavy Atom Count: 10
• Complexity: 124

Purity/Quality:

99% ^*data from raw suppliers

3-N-PROPYL-2,4-PENTANEDIONE 95.00% ^*data from reagent suppliers

Safty Information:

• Safety Statements: S24/25:Avoid contact with skin and eyes.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(C(=O)C)C(=O)C

Technology Process of 3-Propylpentane-2,4-dione

There total 9 articles about 3-Propylpentane-2,4-dione 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: 81.0%

propyl bromide (106-94-5) + acetylacetone (123-54-6,81235-32-7) → 3-propyl-pentane-2,4-dione (1540-35-8)

Guidance literature:

acetylacetone; With potassium carbonate; In acetone; at 20 ℃; for 0.25h;

propyl bromide; In acetone; for 24h; Reflux;

DOI:10.1039/c5ob02098k

Reference yield: 70.0%

1-iodo-propane (107-08-4) + acetylacetone (123-54-6,81235-32-7) → 3-propyl-pentane-2,4-dione (1540-35-8)

Guidance literature:

With potassium carbonate; In acetone; for 20h; Heating;

DOI:10.1021/jo981473f

Reference yield:

3-allyl-2,4-pentanedione (3508-78-9) → 3-propyl-pentane-2,4-dione (1540-35-8)

Guidance literature:

With hydrogen; palladium on activated charcoal;

upstream raw materials:

acetic acid-(1-methyl-pent-1-enyl ester)

sodium acetoacetonate

1-iodo-propane

3-allyl-2,4-pentanedione

Downstream raw materials:

3,5-dimethyl-4-propylpyrrole-2-carbaldehyde

ethyl 3,5-dimethyl-4-propylpyrrole-2-carboxylate

n-hexan-2-one

ethyl acetate

Refernces

• 1、 Kalaitzakis, Dimitris,Rozzell, J. David,Smonou, Ioulia,Kambourakis, Spiros. "Synthesis of valuable chiral intermediates by isolated ketoreductases: Application in the synthesis of α-alkyl-β-hydroxy ketones and 1,3-diols". . p. 1958 - 1969. Retrieved 2007/10/03.
• 2、 Lash, Timothy D.,Mani, Ukti N.,Drinan, Martin A.,Zhen, Chun,Hall, Troii,Jones, Marjorie A.. "Normal and abnormal heme biosynthesis. 1. Synthesis and metabolism of di- and monocarboxylic porphyrinogens related to coproporphyrinogen-III and harderoporphyrinogen: A model for the active site of coproporphyrinogen oxidase". . p. 464 - 477. Retrieved 2007/10/03.