ChemicalBook--->CAS DataBase List--->503-74-2

503-74-2

503-74-2 Structure

503-74-2 Structure
IdentificationMore
[Name]

Isovaleric acid
[CAS]

503-74-2
[Synonyms]

3-METHYLBUTANOIC ACID
3-METHYLBUTYRIC ACID
AKOS BBS-00003796
BETA-METHYLBUTYRIC ACID
FEMA 3102
ISOPENTANOIC ACID
ISOPROPYLACETIC ACID
ISOVALERIC ACID
RARECHEM AL BO 0154
3-Methylbuttersαure
3-methylbutyrate
3-methyl-butyricaci
3-Methyl-n-butyricacid
Acetic acid, isopropyl-
Aceticacid,isopropyl-
acideisovalerique
Butanoicacid,3-methyl-
Butyric acid, 3-methyl-
Delphinic acid
delphinicacid
[EINECS(EC#)]

207-975-3
[Molecular Formula]

C5H10O2
[MDL Number]

MFCD00002726
[Molecular Weight]

102.13
[MOL File]

503-74-2.mol
Chemical PropertiesBack Directory
[Appearance]

clear colorless to slightly yellow liquid
[Melting point ]

-29 °C (lit.)
[Boiling point ]

175-177 °C (lit.)
[density ]

0.926
[vapor pressure ]

0.38 mm Hg ( 20 °C)
[FEMA ]

3102
[refractive index ]

n20/D 1.403(lit.)
[Fp ]

159 °F
[storage temp. ]

Store below +30°C.
[solubility ]

48g/l
[form ]

Liquid
[pka]

4.77(at 25℃)
[Specific Gravity]

0.928 (20/20℃)
[color ]

Clear colorless to slightly yellow
[PH]

3.1 (10g/l, H2O, 25℃)
[explosive limit]

1.5-6.8%(V)
[Water Solubility ]

25 g/L (20 ºC)
[JECFA Number]

259
[Merck ]

14,5231
[BRN ]

1098522
[CAS DataBase Reference]

503-74-2(CAS DataBase Reference)
[NIST Chemistry Reference]

Butanoic acid, 3-methyl-(503-74-2)
[EPA Substance Registry System]

503-74-2(EPA Substance)
Safety DataBack Directory
[Hazard Codes ]

C,T
[Risk Statements ]

R34:Causes burns.
R24:Toxic in contact with skin.
R22:Harmful if swallowed.
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) .
S38:In case of insufficient ventilation, wear suitable respiratory equipment .
[RIDADR ]

UN 3265 8/PG 2
[WGK Germany ]

1
[RTECS ]

NY1400000
[F ]

13
[Autoignition Temperature]

824 °F
[TSCA ]

Yes
[HazardClass ]

6.1
[PackingGroup ]

III
[HS Code ]

29156000
[Hazardous Substances Data]

503-74-2(Hazardous Substances Data)
[Toxicity]

LD50 i.v. in mice: 1120±30 mg/kg (Or, Wretlind)
Raw materials And Preparation ProductsBack Directory
[Raw materials]

3-Methyl-1-butanol-->Isovaleraldehyde-->MANGANESE(II) ACETATE-->VALERIAN OFFICINALIS-->2-Chloro-2-methylpropane
[Preparation Products]

Fenvalerate-->VALERATE-->FLUCYTHRINATE-->2-(4-difluoromethoxy)phenyl-3-methyl butyric acid-->brofluthrinate-->Bromisoval-->Ethyl isovalerate-->2,2-Dimethylbutyric acid-->3-Methylbutyl 3-methylbutanoate-->N-AMYL ISOVALERATE-->Pepstatin-->Menthyl isovalerate-->GERANYL ISOVALERATE-->ISOVALERIC ACID P-TOLYL ESTER-->Propyl isovalerate-->ISOVALERIC ANHYDRIDE
Hazard InformationBack Directory
[General Description]

ISOPENTANOIC ACID(503-74-2) is a colorless liquid with a penetrating odor. ISOPENTANOIC ACID(503-74-2) is slightly soluble in water. ISOPENTANOIC ACID(503-74-2) is corrosive to metals and to tissue.
[Reactivity Profile]

ISOPENTANOIC ACID is a carboxylic acid. Carboxylic acids donate hydrogen ions if a base is present to accept them. They react in this way with all bases, both organic (for example, the amines) and inorganic. Their reactions with bases, called "neutralizations", are accompanied by the evolution of substantial amounts of heat. Neutralization between an acid and a base produces water plus a salt. Carboxylic acids with six or fewer carbon atoms are freely or moderately soluble in water; those with more than six carbons are slightly soluble in water. Soluble carboxylic acid dissociate to an extent in water to yield hydrogen ions. The pH of solutions of carboxylic acids is therefore less than 7.0. Many insoluble carboxylic acids react rapidly with aqueous solutions containing a chemical base and dissolve as the neutralization generates a soluble salt. Carboxylic acids in aqueous solution and liquid or molten carboxylic acids can react with active metals to form gaseous hydrogen and a metal salt. Such reactions occur in principle for solid carboxylic acids as well, but are slow if the solid acid remains dry. Even "insoluble" carboxylic acids may absorb enough water from the air and dissolve sufficiently in ISOPENTANOIC ACID to corrode or dissolve iron, steel, and aluminum parts and containers. Carboxylic acids, like other acids, react with cyanide salts to generate gaseous hydrogen cyanide. The reaction is slower for dry, solid carboxylic acids. Insoluble carboxylic acids react with solutions of cyanides to cause the release of gaseous hydrogen cyanide. Flammable and/or toxic gases and heat are generated by the reaction of carboxylic acids with diazo compounds, dithiocarbamates, isocyanates, mercaptans, nitrides, and sulfides. Carboxylic acids, especially in aqueous solution, also react with sulfites, nitrites, thiosulfates (to give H2S and SO3), dithionites (SO2), to generate flammable and/or toxic gases and heat. Their reaction with carbonates and bicarbonates generates a harmless gas (carbon dioxide) but still heat. Like other organic compounds, carboxylic acids can be oxidized by strong oxidizing agents and reduced by strong reducing agents. These reactions generate heat. A wide variety of products is possible. Like other acids, carboxylic acids may initiate polymerization reactions; like other acids, they often catalyze (increase the rate of) chemical reactions.
[Air & Water Reactions]

ISOPENTANOIC ACID is slightly soluble in water.
[Hazard]

Strong irritant to tissue.
[Health Hazard]

TOXIC; inhalation, ingestion or skin contact with material may cause severe injury or death. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Effects of contact or inhalation may be delayed. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution.
[Fire Hazard]

Non-combustible, substance itself does not burn but may decompose upon heating to produce corrosive and/or toxic fumes. Some are oxidizers and may ignite combustibles (wood, paper, oil, clothing, etc.). Contact with metals may evolve flammable hydrogen gas. Containers may explode when heated.
[Description]

Isovaleric acid has a characteristic disagreeable odor. It is extremely penetrating and persistent with a sour taste. May be synthesized by oxidation of isoamyl alcohol or isovaleric aldehyde.
[Chemical Properties]

Isovaleric acid has a characteristic disagreeable, rancid, cheese-like odor. It is extremely penetrating and persistent with a sour taste. May consist of one or a mixture of isomers or n-pentanoic acid and/or 2- or 3-methyl butanoic acid. Consumption: Annual: 1850.00 lb
[Chemical Properties]

clear colorless to slightly yellow liquid
[Occurrence]

Of the three possible isomers of n-valeric acid, only isovaleric acid has extensive application in flavoring; originally reported in seal and dolphin fat; subsequently isolated from valerian. Also reported found in the essential oils of cypress, citronella, laurel leaves, cajeput, Cymbopogon javanensis, hops, Persea pubescens, geranium, American peppermint, spearmint, rosemary, lemongrass, Eucalyptus goniocalyx and other spp., tobacco, Monarda fistulos, Thymus mastichina, Artemisia frigida, and probably in lavender; reported among the constituents of petitgrain lemon. Also reported found in many foods including apple, currants, guava, grapes, papaya, peach, pineapple, raspberry, strawberry, potato, bell pepper, vinegar, breads, many cheeses, fish, chicken, lamb, hop oil, beer, cognac, whiskies, cider, sherry, grape wines, rum, cocoa, tea, coffee, honey, soybean, passion fruit, mushrooms, marjoram, plum, brandy, starfruit, trassi, rice, jackfruit, sake, sukiyaki, buckwheat, corn oil, cashew apple, malt, wort, Bourbon vanilla, shrimp, mussels, cherimoya, Cape gooseberry and Chinese quince frui
[Uses]

In flavors, perfumes, manufacture of sedatives.
[Uses]

Isovaleric acid is used extensively as a flavoring ingredient in nonalcoholic beverages and in foods such as ice cream, candy, baked goods, and cheese, as a fragrance ingredient in perfumes, and as a chemical intermediate in the manufacture of sedatives and other pharmaceutical products. It is also used as an extractant of mercaptans from petroleum hydrocarbons, a vinyl stabilizer, and as an intermediate in the manufacture of plasticizers and synthetic lubricants.
[Preparation]

By oxidation of isoamyl alcohol or isovaleric aldehyde
[Definition]

ChEBI: A C5, branched-chain saturated fatty acid.
[Aroma threshold values]

Detection: 190 ppb to 2.8 ppm
[Synthesis Reference(s)]

Chemical and Pharmaceutical Bulletin, 30, p. 2787, 1982 DOI: 10.1248/cpb.30.2787
Tetrahedron Letters, 23, p. 3135, 1982 DOI: 10.1016/S0040-4039(00)88578-0
Material Safety Data Sheet(MSDS)Back Directory
[msds information]

isovaleric acid(503-74-2).msds
Spectrum DetailBack Directory
[Spectrum Detail]

Isovaleric acid(503-74-2)MS
Isovaleric acid(503-74-2)1HNMR
Isovaleric acid(503-74-2)13CNMR
Isovaleric acid(503-74-2)IR1
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

Isovaleric acid, 99%(503-74-2)
[Alfa Aesar]

Isovaleric acid, 98%(503-74-2)
[Sigma Aldrich]

503-74-2(sigmaaldrich)
[TCI AMERICA]

Isovaleric Acid,>99.0%(GC)(T)(503-74-2)
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