ChemicalBook CAS DataBase List 646-07-1

646-07-1

Name	4-Methylvaleric acid
CAS	646-07-1
EINECS(EC#)	211-464-0
Molecular Formula	C6H12O2
MDL Number	MFCD00002803
Molecular Weight	116.16
MOL File	646-07-1.mol

Synonyms

3-METHYLBUTANE-1-CARBOXYLIC ACID 4-METHYL-N-PENTANOIC ACID 4-METHYL-N-VALERIC ACID 4-METHYLPENTANEIC ACID 4-METHYLPENTANOIC ACID 4-METHYLVALERIC ACID DL-A-ISOCAPROIC ACID FEMA 3463 FEMA NUMBER 3463 ISOCAPROIC ACID ISOHEXANOIC ACID PENTANOIC ACID, 4-METHYL- RARECHEM AL BO 0172 3-methylbutanecarboxylicacid 4,4-Dimethylbutanoic acid 4,4-Dimethylbutanoicacid 4-methyl-pentanoicaci 4-Methylpentansαure 4-Methylvaleriansαure acideisohexylique

Chemical Properties

Appearance	slightly brown liquid
Melting point	-35 °C
Boiling point	199-201 °C (lit.)
density	0.923 g/mL at 25 °C(lit.)
FEMA	3463
refractive index	n20/D 1.414(lit.)
Fp	207 °F
storage temp.	Store below +30°C.
solubility	Chloroform (Sparingly), Methanol (Slightly)
form	Liquid
pka	4.84(at 18℃)
color	Clear colorless to slightly yellow
Specific Gravity	0.923
Odor	at 1.00 % in propylene glycol. pungent cheese
Stability:	Stable. Incompatible with strong bases, strong oxidizing agents.
biological source	synthetic
Odor Threshold	0.0004ppm
Odor Type	cheesy
Water Solubility	INSOLUBLE
JECFA Number	264
BRN	1741912
Major Application	flavors and fragrances
InChI	1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKey	FGKJLKRYENPLQH-UHFFFAOYSA-N
SMILES	CC(C)CCC(O)=O
LogP	1.66
Uses	Intermediate for plasticizers, pharmaceuticalsand perfumes. less more
CAS DataBase Reference	646-07-1(CAS DataBase Reference)
NIST Chemistry Reference	Pentanoic acid, 4-methyl-(646-07-1)
EPA Substance Registry System	646-07-1(EPA Substance)

Safety Data

Hazard Codes	Xn,C
Risk Statements	R21:Harmful in contact with skin. R38:Irritating to the skin. R34:Causes burns. less more
Safety Statements	S36/37:Wear suitable protective clothing and gloves . S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) . S36/37/39:Wear suitable protective clothing, gloves and eye/face protection . S25:Avoid contact with eyes . less more
RIDADR	UN 2810 6.1/PG 3
WGK Germany	3
RTECS	NR2975000
F	13
TSCA	T
REACH Registrations	Active
HazardClass	8
PackingGroup	III
HS Code	29159080
Storage Class	8A - Combustible corrosive hazardous materials
Hazard Classifications	Eye Dam. 1 Skin Corr. 1B

Raw materials And Preparation Products

Hazard Information

Description

4-Methylpentanoic acid has an unpleasant sour and penetrating odor.

Chemical Properties

4-Methylpentanoic acid has an unpleasant, sour, penetrating odor.

Chemical Properties

slightly brown liquid

Occurrence

Reported 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

Application

4-Methylvaleric acid, although identified in Nature, has found very little, if any, use in perfumes or flavors. It is mentioned mainly for the sake of completing the monographs on Methylpentanoic acids.

Definition

ChEBI: 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 values

Detection: 810 ppb.

Synthesis Reference(s)

The Journal of Organic Chemistry, 40, p. 1844, 1975 DOI: 10.1021/jo00900a040

General Description

Conductimetric detection of 4-methylvaleric acid on unfunctionized polymethacrylate resin (TSKgel G3000PWXL) columns has been reported.

Material Safety Data Sheet(MSDS)

Spectrum Detail

Well-known Reagent Company Product Information

Supplier

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