3-Methylhexanoic acid

Base Information

• Chemical Name: 3-Methylhexanoic acid
• CAS No.: 3780-58-3
• Molecular Formula: C7H14O2
• Molecular Weight: 130.187
• Hs Code.: 2915900090
• European Community (EC) Number: 809-891-8
• NSC Number: 74522,1248
• UNII: E4GWJ09TGV
• DSSTox Substance ID: DTXSID00863273
• Nikkaji Number: J362.527C
• Metabolomics Workbench ID: 151
• Mol file: 3780-58-3.mol

Synonyms:3-Methylhexanoic acid;3780-58-3;3-Methylcaproic acid;Hexanoic acid, 3-methyl-;3-methyl-hexanoic acid;3-Methylhexylic acid;3-METHYLHEXANOICACID;E4GWJ09TGV;BRN 1721252;AI3-05635;NSC-1248;MFCD00870847;NSC-74522;2-02-00-00298 (Beilstein Handbook Reference);3-methyl hexanoic acid;l-3-Methylhexanoic acid;UNII-E4GWJ09TGV;SCHEMBL276026;DTXSID00863273;NSC1248;CHEBI:165362;NSC 1248;NSC74522;LMFA01020081;NSC 74522;AKOS008113630;LS-75338;FT-0692232;EN300-61548;F72443;2-(Pyridin-3-yl)-1,2,3,4-tetrahydronaphthalen-1-ol;Z352782810;22263-24-7

Chemical Property of 3-Methylhexanoic acid

Chemical Property:

• Vapor Pressure: 0.0576mmHg at 25°C
• Melting Point: -55.77°C (estimate)
• Refractive Index: 1.4222
• Boiling Point: 215.3°Cat760mmHg
• Flash Point: 102.8°C
• PSA: 37.30000
• Density: 0.935g/cm³
• LogP: 1.89730
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 130.099379685
• Heavy Atom Count: 9
• Complexity: 88.9

Purity/Quality:

3-MethylhexylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(C)CC(=O)O
• Uses: 3-Methylhexylic Acid, is a building block used in various chemical synthesis.

Technology Process of 3-Methylhexanoic acid

There total 4 articles about 3-Methylhexanoic 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:

3-bromoheptane (116435-51-9,1974-05-6,116724-27-7) + carbon dioxide (124-38-9,18923-20-1) → 3-methylhexanoic acid (3780-58-3) + 2,2-dimethyl-n-valeric acid (1185-39-3)

Guidance literature:

3-bromoheptane; carbon dioxide; With nickel(II) iodide; manganese; 2,9-dihexyl-4,7-diphenyl-1,10-phenanthroline; In N,N-dimethyl-formamide; at 10 ℃; for 17h; under 760.051 Torr; Schlenk technique;

With hydrogenchloride; In water; N,N-dimethyl-formamide; Overall yield = 30 %;

Reference yield:

3-hydroxy-3-methyl-hexanoic acid (58888-76-9) → 3-methylhexanoic acid (3780-58-3)

Guidance literature:

Multistep reaction; (i) Ac₂O, (ii) H₂, Raney-Ni;

Reference yield:

(S)-2-pentanol (26184-62-3) → (S)-methansulfonic acid (1-methylbutyl)ester (119992-81-3) + (R)-3-methylhexanoic acid (3780-58-3,22263-24-7,35666-77-4,22328-90-1)

Guidance literature:

upstream raw materials:

3-hydroxy-3-methyl-hexanoic acid

3-bromoheptane

carbon dioxide

(R)-3-Methyl-hexanoic acid (1S,2R,4R)-1-[(dicyclohexylsulfamoyl)-methyl]-7,7-dimethyl-bicyclo[2.2.1]hept-2-yl ester

Downstream raw materials:

2-methylhexanoyl chloride

(+)-2-Isopropyl-buttersaeure-anilid

(3R)-3-Methylhexan-1-ol

(3S)-3-Methylhexan-1-ol