Methyl 3-oxoheptanoate

Base Information

• Chemical Name: Methyl 3-oxoheptanoate
• CAS No.: 39815-78-6
• Molecular Formula: C8H14O3
• Molecular Weight: 158.197
• Hs Code.: 29159000
• European Community (EC) Number: 609-745-1
• DSSTox Substance ID: DTXSID40338056
• Nikkaji Number: J132.370I
• Wikidata: Q72494228
• Mol file: 39815-78-6.mol

Synonyms:Methyl 3-oxoheptanoate;39815-78-6;Methyl valerylacetate;Heptanoic acid, 3-oxo-, methyl ester;3-Oxoenanthic Acid Methyl Ester;Methyl 3-Oxoenanthate;3-Oxoheptanoic Acid Methyl Ester;3-Ketoheptanoic Acid Methyl Ester;METHYL3-OXOHEPTANOATE;Heptansaure-methylester;Methyl Valeric Acetate;methyl-3-oxoheptanoate;Methyl?Valeric?Acetate;Methyl 3-oxoheptanoate #;SCHEMBL662653;3-Ketoenanthic acid methyl ester;3-oxo-heptanoic acid methylester;DTXSID40338056;3-oxo-heptanoic acid methyl ester;MFCD00191568;AKOS015855346;DS-3357;HY-W099750;BP-10048;CS-0152392;FT-0655438;O0246;H10810;EN300-1440036;A824745;Q-201374;Methyl 3-oxoheptanoate, produced by Wacker Chemie AG, Burghausen, Germany, >=96.0% (GC)

Chemical Property of Methyl 3-oxoheptanoate

Chemical Property:

• Vapor Pressure: 0.243mmHg at 25°C
• Melting Point: 0.981 g/cm³
• Refractive Index: 1.421
• Boiling Point: 206 °C at 760 mmHg
• PKA: 10.63±0.46(Predicted)
• Flash Point: 79.6 °C
• PSA: 43.37000
• Density: 0.994 g/mL at 20oC(lit.)
• LogP: 1.30880
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 158.094294304
• Heavy Atom Count: 11
• Complexity: 140

Purity/Quality:

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

Methyl 3-Oxoheptanoate ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCC(=O)CC(=O)OC
• Uses: Methyl 3-oxoheptanoate is used as a reagent to synthesize 4-oxymethyl-1,2-dioxanes, compounds that exhibit potent anti-malarial activity. Methyl 3-oxoheptanoate is also used as a reagent to prepare a series of substituted cyclopenta-[d]-pyrimidines, compounds that act as anti-microtubule (anticancer) agents.

Technology Process of Methyl 3-oxoheptanoate

There total 2 articles about Methyl 3-oxoheptanoate 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:

α-diazo methyl 3-oxoheptanoate (131190-04-0) → methyl 3-oxoheptanoate (39815-78-6) + dimethyl 2-butylmalonate (39520-22-4) + 2-Methoxy-3-oxo-heptanoic acid methyl ester

Guidance literature:

With methanol; benzophenone; Yield given. Yields of byproduct given; Irradiation;

DOI:10.1002/(SICI)1521-3773(19980904)37:16<2232::AID-ANIE2232>3.0.CO;2-2

Reference yield:

methanol (67-56-1) + α-diazo methyl 3-oxoheptanoate (131190-04-0) → methyl 3-oxoheptanoate (39815-78-6) + dimethyl 2-butylmalonate (39520-22-4) + 2-Methoxy-3-oxo-heptanoic acid methyl ester

Guidance literature:

Yield given. Yields of byproduct given; Irradiation;

DOI:10.1002/(SICI)1521-3773(19980904)37:16<2232::AID-ANIE2232>3.0.CO;2-2

Reference yield: 95.3%

piperidine (110-89-4) + methyl 3-oxoheptanoate (39815-78-6) + 4-bromo-benzaldehyde (1122-91-4) → Methyl 2-[(4-bromophenyl)methylene]-3-oxoheptanoate

Guidance literature:

With acetic acid; In toluene;

upstream raw materials:

methanol

α-diazo methyl 3-oxoheptanoate

Downstream raw materials:

3-Phenyl-2-propyl-cyclohex-2-enone

n-hexan-2-one

3-oxoheptanoic acid

methyl 3-oxo-6-phenyl-4-propylhexanoate

Refernces