CAS No.503-74-2,Isovaleric acid Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	503-74-2
Name:	Isovaleric acid
Article Data:	376

Formula:	C₅H₁₀O₂
Molecular Weight:	102.133
Synonyms:	Isopentanoicacid;Isovalericacid (8CI);3-Methyl-n-butyric acid;3-Methylbutanoic acid;3-Methylbutyric acid;3-Methylbutyrate;Isopropylacetic acid;b-Methylbutyric acid;Delphinic acid;Acetic acid, isopropyl-;
EINECS:	207-975-3
Density:	0.963 g/cm³
Melting Point:	-35 °C
Boiling Point:	175.295 °C at 760 mmHg
Flash Point:	73.402 °C
Solubility:	25 g/L (20 °C) in water
Appearance:	colorless to yellowish transparent liquid.
Hazard Symbols:	C,T
Risk Codes:	34-24-22
Safety:	26-36/37/39-45-38-28A
Transport Information:	UN 3265 8/PG 2
PSA:	37.30000
LogP:	1.11710

Synthetic route

: 590-86-3
isovaleraldehyde

: 503-74-2
3-methylbutyric acid

Conditions

Conditions	Yield
With potassium acetate; palladium diacetate; C34H36O8 at 30 - 35℃; for 6h; Catalytic behavior; Reagent/catalyst; Inert atmosphere;	99.1%
With dihydrogen peroxide In water; acetonitrile at 45℃; for 1h; chemoselective reaction;	98%
With selenium(IV) oxide; dihydrogen peroxide In tetrahydrofuran for 3h; Heating;	91%

: 10323-40-7, 565-74-2
2-bromoisovaleric acid

: 503-74-2
3-methylbutyric acid

Conditions

Conditions	Yield
With indium; sodium dodecyl-sulfate at 20℃; for 1h;	99%
With 2,2'-azobis(isobutyronitrile); hypophosphorous acid; sodium hydrogencarbonate In water for 1.5h; Heating;	98%

: 201230-82-2
carbon monoxide

: 115-11-7
isobutene

: 503-74-2
3-methylbutyric acid

Conditions

Conditions	Yield
With sulfuric acid; α,α′-bis(2-pyridyl(tert-butyl)phosphino)-o-xylene; water; palladium(II) acetylacetonate; acetic acid at 20 - 100℃; under 30003 Torr; for 20h; Inert atmosphere; Autoclave;	99%

: 110-62-3
pentanal

: 96-17-3, 57456-98-1
2-Methylbutyraldehyde

: 590-86-3
isovaleraldehyde

A: 503-74-2
3-methylbutyric acid

B: 116-53-0, 600-07-7
2-Methylbutanoic acid

C: 109-52-4
valeric acid

Conditions

Conditions	Yield
With oxygen; valerianate de potassium; iron In water at 50℃; for 6h; Product distribution / selectivity;	A n/a B n/a C 98.3%
With oxygen; iron at 50℃; for 6h; Product distribution / selectivity;	A n/a B n/a C 97%
With oxygen at 50℃; for 6h; Product distribution / selectivity;	A n/a B n/a C 95%
With oxygen; valerianate de potassium In water at 50℃; for 6h; Product distribution / selectivity;	A n/a B n/a C 93.8%

...Expand

: 108-10-1
4-methyl-2-pentanone

: 503-74-2
3-methylbutyric acid

Conditions

Conditions	Yield
With sodium hydroxide; sodium bromite; sodium bromide In water at 0℃; for 12h;	95%
With alkaline aqueous sodium hypochlorite

: 67-56-1
methanol

: 1201829-92-6
(R)-3-methyl-4,4-bis(phenylsulfonyl)butanoic acid

: 503-74-2
3-methylbutyric acid

Conditions

Conditions	Yield
With magnesium	95%

: 541-47-9
3-Methylbutenoic acid

: 503-74-2
3-methylbutyric acid

Conditions

Conditions	Yield
With nickel In tetrahydrofuran at 20℃; for 0.5h; Reduction;	93%
With sodium tetrahydroborate; nickel dichloride In methanol; water at 20℃; for 0.5h;	86%
With potassium hydroxide; hydrogen; [RhCl(Ph3P)2]; Ph2PO2CCH=CMe2 In acetone at 22℃; under 2280 Torr; for 17h;	80%

: 4502-00-5
sodium 4-methyl-2-oxovalerate

: 503-74-2
3-methylbutyric acid

Conditions

Conditions	Yield
With calcium hypochlorite; acetic acid In dichloromethane; water for 2h; Ambient temperature;	92%

: 110-62-3
pentanal

: 590-86-3
isovaleraldehyde

A: 503-74-2
3-methylbutyric acid

B: 109-52-4
valeric acid

Conditions

Conditions	Yield
With oxygen; chromium; valerianate de potassium In water at 50℃; for 2.5h; Product distribution / selectivity;	A n/a B 90.3%
With oxygen; valerianate de potassium; copper In water at 50℃; for 2.5h; Product distribution / selectivity;	A n/a B 88.3%
With oxygen; sodium valerate; iron In water at 50℃; for 2.5h; Product distribution / selectivity;	A n/a B 86.2%

...Expand

: 625-28-5
Isovaleronitrile

: 503-74-2
3-methylbutyric acid

Conditions

Conditions	Yield
With potassium phosphate buffer at 30℃; for 19h; Rhodococcus sp. AJ270 cells;	90.2%
With benzene-1,2-dicarboxylic acid for 0.75h; microwave irradiation;	90%

Raw Materials

96-48-0

103-38-8

1398-13-6

56-40-6

Downstream Products

625-06-9

557-00-6

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Specification

The Isovaleric acid, with the CAS registry number 503-74-2, is also known as Butanoic acid, 3-methyl-. It belongs to the product categories of Pharmaceutical Raw Materials; Artemisia Vulgaris; Building Blocks; C1 to C5; Carbonyl Compounds; Carboxylic Acids; Carthamus Tinctorius (Safflower Oil); Chemical Synthesis; Humulus Lupulus (Hops); Hypericum Perforatum (St John′;Nutrition Research; Organic Building Blocks; Panax Ginseng; Phytochemicals by Plant (Food/Spice/Herb) s Wort). Its EINECS registry number is 207-975-3. This chemical's molecular formula is C₅H₁₀O₂ and molecular weight is 102.13. What's more, both is IUPAC name and systematic name are the same which is called 3-Methylbutanoic acid. Isovaleric acid has a strong pungent cheesy or sweaty smell, but its volatile esters have pleasing scents and are used widely in perfumery. It has been proposed that it is the anticonvulsant agent in valerian. It is a major component of the cause of unpleasant foot odor.

Physical properties about Isovaleric acid are: (1)ACD/LogP: 1.051; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.25; (4)ACD/LogD (pH 7.4): -1.54; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 14.13; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 37.3 Å²; (13)Index of Refraction: 1.418; (14)Molar Refractivity: 26.736 cm³; (15)Molar Volume: 106.072 cm³; (16)Polarizability: 10.599×10^-24cm³; (17)Surface Tension: 30.985 dyne/cm; (18)Density: 0.963 g/cm³; (19)Flash Point: 73.402 °C; (20)Enthalpy of Vaporization: 45.387 kJ/mol; (21)Boiling Point: 175.295 °C at 760 mmHg; (22)Vapour Pressure: 0.554 mmHg at 25 °C.

Preparation of Isovaleric acid: this chemical can be prepared by 3-methyl-butan-1-ol. This reaction needs reagent superoxide/oxygen and solvent dimethylformamide. The reaction time is 15 hours. The yield is 62 %.

Isovaleric acid can be prepared by 3-methyl-butan-1-ol.

Uses of Isovaleric acid: it is used to produce other chemicals. For example, it can react with methanol to get 4-methyl-butyric acid methyl ester. The reaction occurs with reagent H₂SO₄ and solvent CH₂Cl₂.

Isovaleric acid can react with methanol to get 4-methyl-butyric acid methyl ester.

When you are dealing with this chemical, you should be very careful. This chemical may destroy living tissue on contact and may cause damage to health at low levels. It is harmful if swallowed, toxic in contact with skin and may cause burns. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice. In case of insufficient ventilation you must wear suitable respiratory equipment. And in case of accident or if you feel unwell seek medical advice immediately.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CC(C)C
(2) InChI: InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
(3) InChIKey: GWYFCOCPABKNJV-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	1120mg/kg (1120mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Acta Pharmacologica et Toxicologica. Vol. 18, Pg. 141, 1961.
rabbit	LD50	skin	310uL/kg (.31mL/kg)		Union Carbide Data Sheet. Vol. 1/31/1972,
rat	LD50	oral	2mL/kg (2mL/kg)		Union Carbide Data Sheet. Vol. 1/31/1972,