4-Methylvaleric acid

4-Methylvaleric acid Basic information
Product Name:4-Methylvaleric acid
Synonyms:isobutylaceticacid;Isocapronsαure;isohexanoicacid(mixedisomers);Isohexoic acid;isohexoicacid;4-Methylpentanoic acid Isohexanoic acid;4-Methylvaleric Acid (contains 3-Methylvaleric Acid);3-Methylenetanoic acid
CAS:646-07-1
MF:C6H12O2
MW:116.16
EINECS:211-464-0
Product Categories:
Mol File:646-07-1.mol
4-Methylvaleric acid Structure
4-Methylvaleric acid Chemical Properties
Melting point -35 °C
Boiling point 199-201 °C (lit.)
density 0.923 g/mL at 25 °C (lit.)
FEMA 3463 | 4-METHYLPENTANOIC ACID
refractive index n20/D 1.414(lit.)
Fp 207 °F
storage temp. Store below +30°C.
solubility Chloroform (Sparingly), Methanol (Slightly)
form Liquid
pka4.84(at 18℃)
color Clear colorless to slightly yellow
Specific Gravity0.923
Odorat 1.00 % in propylene glycol. pungent cheese
Odor Threshold0.0004ppm
Odor Typecheesy
Water Solubility INSOLUBLE
JECFA Number264
BRN 1741912
Stability:Stable. Incompatible with strong bases, strong oxidizing agents.
InChIKeyFGKJLKRYENPLQH-UHFFFAOYSA-N
LogP1.66
CAS DataBase Reference646-07-1(CAS DataBase Reference)
NIST Chemistry ReferencePentanoic acid, 4-methyl-(646-07-1)
EPA Substance Registry SystemPentanoic acid, 4-methyl- (646-07-1)
Safety Information
Hazard Codes Xn,C
Risk Statements 21-38-34
Safety Statements 36/37-45-36/37/39-25
RIDADR UN 2810 6.1/PG 3
WGK Germany 3
RTECS NR2975000
13
TSCA T
HazardClass 8
PackingGroup III
HS Code 29159080
MSDS Information
ProviderLanguage
4-Methylpentanoic acid English
SigmaAldrich English
ACROS English
ALFA English
4-Methylvaleric acid Usage And Synthesis
Description4-Methylpentanoic acid has an unpleasant sour and penetrating odor.
Chemical Properties4-Methylpentanoic acid has an unpleasant, sour, penetrating odor.
Chemical Propertiesslightly brown liquid
OccurrenceReported found in apple, roasted barley, beef, prefermented bread, Camembert cheese, Emmenthal cheese, roasted cocoa beans, dry cured ham, hops, roasted pecans, rum, soybeans, black tea, wine, guava, papaya, strawberry fruit and jam, baked potato, bell pepper, tomato, many cheeses, fish, beef, mutton, hop oil, mushrooms, mango, rice, sake, malt, wort, dried bonito and mussels
Uses4-Methylvaleric acid has been used in asymmetric synthesis of (4S)-4-isopropyl-3-[(2?S)-2?,4?-dimethyl-valeryl)]-2-oxazolidinone. It is a versatile building block used in the synthesis of various pharmaceutical and biologically active compounds, including inhibitors and antagonists. It is involved in the synthesis of novel series of high affinity, functionally potent antagonists of the CCR1 receptor.
Uses4-Methylvaleric acid has been used in asymmetric synthesis of (4S)-4-isopropyl-3-[(2′S)-2′,4′-dimethyl-valeryl)]-2-oxazolidinone.
UsesIntermediate for plasticizers, pharmaceuticalsand perfumes.
DefinitionChEBI: A methyl-branched fatty acid that is pentanoic acid with a methyl group substituent at position 4. It is a metabolite of 20 alpha-hydroxycholesterol
Aroma threshold valuesDetection: 810 ppb.
Synthesis Reference(s)The Journal of Organic Chemistry, 40, p. 1844, 1975 DOI: 10.1021/jo00900a040
General DescriptionConductimetric detection of 4-methylvaleric acid on unfunctionized polymethacrylate resin (TSKgel G3000PWXL) columns has been reported.
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