Pentyl 3-oxobutanoate

Base Information

• Chemical Name: Pentyl 3-oxobutanoate
• CAS No.: 6624-84-6
• Molecular Formula: C9H16O3
• Molecular Weight: 172.224
• Hs Code.: 2918300090
• European Community (EC) Number: 672-727-7
• NSC Number: 409883,53843
• DSSTox Substance ID: DTXSID00216447
• Nikkaji Number: J132.340G
• Wikidata: Q83092678
• Mol file: 6624-84-6.mol

Synonyms:Amyl Acetoacetate;6624-84-6;Pentyl 3-oxobutanoate;Acetoacetic acid n-amyl ester;Pentyl acetoacetate;Acetoacetic acid, n-amyl ester;Butanoic acid, 3-oxo-, pentyl ester;Acetoacetic Acid Amyl Ester;starbld0016526;Acetoacetic Acid Pentyl Ester;SCHEMBL516046;3-Oxo-butyric acid pentyl ester;IDZAUPYMMSSVHP-UHFFFAOYSA-;DTXSID00216447;IDZAUPYMMSSVHP-UHFFFAOYSA-N;NSC53843;MFCD00059433;NSC 53843;NSC-53843;NSC409883;NSC 409883;NSC-409883;A0811;CS-0454704;FT-0693706;InChI=1/C9H16O3/c1-3-4-5-6-12-9(11)7-8(2)10/h3-7H2,1-2H3

Chemical Property of Pentyl 3-oxobutanoate

Chemical Property:

• Refractive Index: 1.4260-1.4320
• Boiling Point: 219.3 °C at 760 mmHg
• Flash Point: 86 °C
• PSA: 43.37000
• Density: 0.969 g/cm³
• LogP: 1.69890
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 172.109944368
• Heavy Atom Count: 12
• Complexity: 152

Purity/Quality:

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

Amyl Acetoacetate ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCOC(=O)CC(=O)C

Technology Process of Pentyl 3-oxobutanoate

There total 1 articles about Pentyl 3-oxobutanoate 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:

pentan-1-ol (71-41-0) + 2,2,6-trimethyl-4H-1,3-dioxin-4-one (5394-63-8) + tert-butyl alcohol (75-65-0) → tert-butyl acetoacetate (1694-31-1) + pentyl acetoacetate (6624-84-6)

Guidance literature:

at 400 ℃; under 0.1 Torr; Product distribution; various substrates, competitive reactions;

DOI:10.1021/jo971083d

Reference yield: 89.0%

pentyl acetoacetate (6624-84-6) + 2-nitro-benzaldehyde (552-89-6) → 2-[1-(2-Nitro-phenyl)-meth-(E)-ylidene]-3-oxo-butyric acid pentyl ester (100287-70-5)

Guidance literature:

With piperidine; acetic acid; In benzene; at 30 - 45 ℃; for 24h;

DOI:10.1248/cpb.35.3235

Reference yield: 89.0%

pentyl acetoacetate (6624-84-6) + carbon dioxide (124-38-9,18923-20-1) → dipentyl 4-hydroxy-6-methylisophthalate (1415265-13-2)

Guidance literature:

With oxygen; palladium diacetate; potassium carbonate; In N,N-dimethyl-formamide; at 100 ℃; for 3.5h; Green chemistry;

DOI:10.1039/c2cc37194d

upstream raw materials:

pentan-1-ol

2,2,6-trimethyl-4H-1,3-dioxin-4-one

tert-butyl alcohol

Downstream raw materials:

(S)-3-Hydroxy-butyric acid pentyl ester

2-[1-(2-Nitro-phenyl)-meth-(E)-ylidene]-3-oxo-butyric acid pentyl ester

3-Cyclopentyl-1,6-dimethyl-4-(2-nitro-phenyl)-4,7-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid pentyl ester; hydrochloride

pentyl 2-methyl-5-phenyl-4-(phenylsulfonylimino)-4,5-dihydrofuran-3-carboxylate

Refernces