3-Hydroxy-3-methylpentanoic acid

Base Information

• Chemical Name: 3-Hydroxy-3-methylpentanoic acid
• CAS No.: 150-96-9
• Molecular Formula: C6H12 O3
• Molecular Weight: 132.159
• Hs Code.: 2918199090
• European Community (EC) Number: 679-928-9
• DSSTox Substance ID: DTXSID80933847
• Nikkaji Number: J208.597F
• Mol file: 150-96-9.mol

Synonyms:150-96-9;3-Hydroxy-3-methylpentanoic acid;3-Hydroxy-3-methylvaleric acid;3-HYDROXY-3-METHYL-N-VALERIC ACID;Pentanoic acid, 3-hydroxy-3-methyl-;Deoxymevalonic acid;3-Methyl-3-hydroxypentansaure;SCHEMBL380313;3-Hydroxy-3-methylpentanoicacid;KEGHVPSZIWXTPY-UHFFFAOYSA-;DTXSID80933847;3-hydroxy-3-methyl-pentanoic acid;Valeric acid, 3-hydroxy-3-methyl-;MFCD00059657;AKOS009158756;SB84074;AS-62216;CS-0205329;FT-0692186;H0626;3-Hydroxy-3-methylpentanoic acid, AldrichCPR;EN300-98348;D90920;A884125;B9278982-F9F4-4255-B616-51324AF0D155

Chemical Property of 3-Hydroxy-3-methylpentanoic acid

Chemical Property:

• Refractive Index: 1.4450 to 1.4490
• Boiling Point: 250.4°Cat760mmHg
• PKA: 4.40±0.10(Predicted)
• Flash Point: 119.5°C
• PSA: 57.53000
• Density: 1.103g/cm³
• LogP: 0.62210
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 132.078644241
• Heavy Atom Count: 9
• Complexity: 111

Purity/Quality:

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

3-Hydroxy-3-methylpentanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,N
• Hazard Codes: Xn,N
• Statements: 36/37/38-51-22
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)(CC(=O)O)O

Technology Process of 3-Hydroxy-3-methylpentanoic acid

There total 14 articles about 3-Hydroxy-3-methylpentanoic 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: 83.0%

6-ethyl-6-methyl-4-oxo-2-phenyl-[1,3]oxazinane-3-carboxylic acid tert-butyl ester → 3-hydroxy-3-methylpentanoic acid (150-96-9)

Guidance literature:

With lithium hydroxide; water; In ethanol; at 20 ℃; for 3h;

DOI:10.1055/s-1999-2926

Reference yield: 61.0%

acetic acid (64-19-7,77671-22-8) + butanone (78-93-3) → 3-hydroxy-3-methylpentanoic acid (150-96-9)

Guidance literature:

acetic acid; With n-butyllithium; diethylamine; In tetrahydrofuran; at -78 - 0 ℃;

butanone; In tetrahydrofuran; at 20 ℃; for 1h;

DOI:10.1002/ejoc.200390195

Reference yield: 52.0%

ethyl 3-hydroxy-3-methylpentenoate (31033-23-5) → 3-hydroxy-3-methylpentanoic acid (150-96-9)

Guidance literature:

With sodium hydroxide; In ethanol; water; Ambient temperature;

DOI:10.1002/jps.2600700910

upstream raw materials:

Methylethylallylcarbinol

ethyl 3-hydroxy-3-methylpentenoate

Methyl 3-hydroxy-3-methylpentanoate

mevalonolactone

Downstream raw materials:

3-methyl-1,3-pentanediol

(Z)-3-methyl-2-pentenoic acid

trans-Δ²-3-methylpentenoic acid

dihydro-4-methyl-2(3H)-furanone

Refernces

• 1、 Parra, Margarita,Sotoca, Enrique,Gil, Salvador. "A convenient generation of acetic acid dianion". . p. 1386 - 1388. Retrieved 2007/10/03.
• 2、 Ogihara, Takuo,Tamai, Ikumi,Tsuji, Akira. "Structural characterization of substrates for the anion exchange transporter in Caco-2 cells". . p. 1217 - 1221. Retrieved 2007/10/03.