2,2-Dimethylpentanoic acid

Base Information

• Chemical Name: 2,2-Dimethylpentanoic acid
• CAS No.: 1185-39-3
• Molecular Formula: C7H14O2
• Molecular Weight: 130.187
• Hs Code.: 2915900090
• European Community (EC) Number: 214-682-4
• NSC Number: 61983
• UNII: 95233IS466
• DSSTox Substance ID: DTXSID70152141
• Nikkaji Number: J203.446H
• Wikidata: Q27271724
• Metabolomics Workbench ID: 155
• ChEMBL ID: CHEMBL4871957
• Mol file: 1185-39-3.mol

Synonyms:2,2-dimethylvalerate;2,2-dimethylvaleric acid;2,2-dimethylvaleric acid, copper (+2) salt;2,2-dimethylvaleric acid, lithium salt

Chemical Property of 2,2-Dimethylpentanoic acid

Chemical Property:

• Vapor Pressure: 0.0889mmHg at 25°C
• Melting Point: -55.77°C (estimate)
• Refractive Index: n20/D 1.422
• Boiling Point: 207.806 °C at 760 mmHg
• PKA: pK1:4.969 (25°C)
• Flash Point: 91.978 °C
• PSA: 37.30000
• Density: 0.938 g/cm³
• LogP: 1.89730
• Storage Temp.: 2-8°C
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 130.099379685
• Heavy Atom Count: 9
• Complexity: 106

Purity/Quality:

99% min ^*data from raw suppliers

2,2-DimethylpentanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCC(C)(C)C(=O)O
• Uses: 2,2-Dimethylvaleric acid may be employed as internal standard for the liquid chromatography-mass spectrometric determination of 2,2-dimethylbutyrate (DMB) in rat plasma.

Technology Process of 2,2-Dimethylpentanoic acid

There total 36 articles about 2,2-Dimethylpentanoic acid 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: 55.0%

1-hexene (592-41-6,25067-06-5) + carbon monoxide (201230-82-2) → 2-methyl-2-ethylbutanoic acid (19889-37-3) + 2,2-dimethyl-n-valeric acid (1185-39-3)

Guidance literature:

With Ph₄(CO)12; sulfuric acid; at 20 ℃; for 1h; under 760.051 Torr;

DOI:10.1021/jo991659u

Reference yield: 37.0%

formic acid ethyl ester (109-94-4) + hexan-1-ol (111-27-3) → 2,2-dimethyl-n-valeric acid (1185-39-3) + ethyl ester of 2-ethylpentanoic acid (43164-26-7) + ethyl α-methyl-α-ethylbutyrate (19945-14-3) + ethyl ester of 2,2-dimethylpentanoic acid (5837-93-4)

Guidance literature:

sulfuric acid; at 55 ℃; Further byproducts given;

Reference yield:

1-Heptene (592-76-7) + carbon monoxide (201230-82-2) → 2,2-dimethylbutyric acid (595-37-9) + 2-methyl-2-ethylpentanoic acid (5343-52-2,72335-48-9) + 2,2-dimethyl-n-valeric acid (1185-39-3) + 2,2-dimethylhexanoic acid (813-72-9) + Trimethylacetic acid (75-98-9)

Guidance literature:

With sulfuric acid; silver(l) oxide; at 30 ℃; for 4h; under 760 Torr; Product distribution; other catalyst;

DOI:10.1007/BF00952388

upstream raw materials:

1-hexene

formic acid

2,2-Dimethyl-1-butanol

3,3-dimethyl-hexan-2-one

Downstream raw materials:

2,2-dimethyl-N-phenylpentanamide

<2H13>heptanoic acid

2,2-dimethylpentanoic acid ethenyl ester

C₁₉H₃₀N₂O₄S

Refernces

• 1、 Mori, Hajime,Mori, Aya,Xu, Qiang,Souma, Yoshie. "Koch carbonylation using silver trifluoromethanesulfonate". . p. 7871 - 7874. Retrieved 2002.
• 2、 Czyz, Milena L.,Lupton, David W.,Polyzos, Anastasios. "Auxiliary-Directed C(sp3)?H Arylation by Synergistic Photoredox and Palladium Catalysis". . p. 14450 - 14453. Retrieved 2017.
• 3、 Xu, Qiang,Nakatani, Hisako,Souma, Yoshie. "A new rhodium catalyst: Formation of [Rh(CO)4]+ in concentrated sulfuric acid and its application to carbonylation of olefins". . p. 1540 - 1543. Retrieved 2007/10/03.