CAS No.99-66-1,2-Propylpentanoic acid Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	99-66-1
Name:	2-Propylpentanoic acid
Article Data:	55

Formula:	C₈H₁₆O₂
Molecular Weight:	144.214
Synonyms:	Divalproex;Valericacid, 2-propyl- (6CI,7CI,8CI);2-Propylvaleric acid;4-Heptanecarboxylic acid;44089;Acetic acid, dipropyl-;DPA;Depakine;Depakine-chrono;Dipropylacetic acid;Ergenyl;Mylproin;NSC 93819;Stavzor;Valproic acid;n-Dipropylacetic acid;2-Propylpentanoic acid;
EINECS:	202-777-3
Density:	0.926 g/cm³
Melting Point:	120 - 130oC
Boiling Point:	220 °C at 760 mmHg
Flash Point:	116.6 °C
Solubility:	slightly soluble in water
Appearance:	Colorless liquid
Hazard Symbols:	Xn,T,F
Risk Codes:	22-36/37/38-39/23/24/25-23/24/25-11
Safety:	26-45-36/37-16
Transport Information:	UN 1230 3/PG 2
PSA:	37.30000
LogP:	2.28740

Synthetic route

: 33433-82-8, 98378-05-3, 119923-11-4
valproic acid calcium salt

: 99-66-1
valproic acid

Conditions

Conditions	Yield
With hydrogenchloride In water	98%

: magnesium valproate

: 99-66-1
valproic acid

Conditions

Conditions	Yield
With hydrogenchloride In water	98%

: 1636-27-7
di-n-propylmalonic acid

: 99-66-1
valproic acid

Conditions

Conditions	Yield
copper(I) oxide In acetonitrile at 90 - 100℃; for 12 - 15h; Product distribution / selectivity;	97.7%
With poly-4-vinylpyridine In N,N-dimethyl-formamide for 0.05h; microwave irradiation;	88%
at 180 - 200℃;

: 2430-27-5
valpromide

: 99-66-1
valproic acid

Conditions

Conditions	Yield
With phthalic anhydride at 240 - 250℃; under 3040 Torr; for 0.75h; Hydrolysis;	92%
With hydrogenchloride at 100℃; for 72h; Product distribution; various times of reaction, also various reagents and enzymes;	54%

: 22632-59-3
methyl 2-propylvalerate

: 99-66-1
valproic acid

Conditions

Conditions	Yield
With 2C33H37N*H2O7S2; water at 80℃; for 48h;	92%
With 2C33H37N*H2O7S2; water at 60℃;	80 %Spectr.

: 2-[(E)-prop-1-enyl]pent-2-enoic acid

: 99-66-1
valproic acid

Conditions

Conditions	Yield
With palladium 10% on activated carbon; hydrogen In ethyl acetate at 20℃; for 23h;	88%

: 13310-75-3
di-N-propyl acetonitrile

: 99-66-1
valproic acid

Conditions

Conditions	Yield
With sodium perborate at 240℃; for 1h;	82.5%
With benzene-1,2-dicarboxylic acid at 240℃; under 3040 Torr; for 1h;	74%
With sodium hydroxide

: 106-95-6
allyl bromide

: 109-52-4
valeric acid

: 99-66-1
valproic acid

Conditions

Conditions	Yield
Multistep reaction.;	82%

: 71-23-8
propan-1-ol

: 624-24-8
methyl valerate

: 99-66-1
valproic acid

Conditions

Conditions	Yield
Stage #1: propan-1-ol; methyl valerate With (NCOP)IrHCl; potassium tert-butylate at 60℃; for 12h; Glovebox; Schlenk technique; Sealed tube; Inert atmosphere; Stage #2: With hydrogenchloride In water for 5h; Glovebox; Schlenk technique; Sealed tube; Inert atmosphere;	74%

: 2,3-epoxy-3-(1-propyl)-hexanenitrile

: 99-66-1
valproic acid

Conditions

Conditions	Yield
With water; lithium bromide In N,N-dimethyl-formamide; acetonitrile at 91℃; for 48h;	49%

Raw Materials

592-76-7

106-94-5

998-93-6

Downstream Products

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Specification

Valproic Acid, an acidic chemical compound, has found clinical use as an anticonvulsant and mood-stabilizing drug. With the CAS NO. 99-66-1, it is also called 2-Propylpentanoic acid; 2-n-Propylpentanoicacid; 2-n-Propylvalericacid; 2-Propylpentansαure; 2-Propylvaleriansαure; 2-propyl-valericaci; 44089. Valproic acid, 2-propylvaleric acid, is synthesized by the alkylation of cyanoacetic ester with two moles of propylbromide, to give dipropylcyanoacetic ester. Hydrolysis and decarboxylation of the carboethoxy group gives dipropylacetonitrile, which is hydrolyzed into valproic acid.

Physical properties about Valproic Acid are: (1)ACD/LogP: 2.579; (2)ACD/LogD (pH 5.5): 1.81; (3)ACD/LogD (pH 7.4): 0.02; (4)ACD/BCF (pH 5.5): 9.23; (5)ACD/BCF (pH 7.4): 1.00; (6)ACD/KOC (pH 5.5): 103.54; (7)ACD/KOC (pH 7.4): 1.68; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Index of Refraction: 1.435; (12)Molar Refractivity: 40.635 cm³; (13)Molar Volume: 155.592 cm³; (14)Polarizability: 16.109 10-24cm³; (15)Surface Tension: 31.8439998626709 dyne/cm; (16)Density: 0.927 g/cm³; (17)Flash Point: 116.564 °C; (18)Enthalpy of Vaporization: 50.287 kJ/mol; (19)Boiling Point: 219.999 °C at 760 mmHg; (20)Vapour Pressure: 0.0439999997615814 mmHg at 25°C

Uses of Valproic Acid: This medication is used to treat seizure disorders, mental/mood conditions (such as manic phase of bipolar disorder), and to prevent migraine headaches. It works by increasing the amount of a certain natural substance in the brain.

When you are using this chemical, please be cautious about it as the following:
1. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice;
2. In case of accident or if you feel unwell, seek medical advice immediately (show label where possible);
3. Wear suitable protective clothing and gloves;
4. Keep away from sources of ignition - No smoking;

You can still convert the following datas into molecular structure:
(1)InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10);
(2)InChIKey=NIJJYAXOARWZEE-UHFFFAOYSA-N;
(3)SmilesC(CCC)(CCC)C(O)=O;

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
child	TDLo	oral	375mg/kg (375mg/kg)	CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP LUNGS, THORAX, OR RESPIRATION: CYANOSIS VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION	Critical Care Medicine. Vol. 21, Pg. 299, 1993.
child	TDLo	oral	412mg/kg (412mg/kg)	LUNGS, THORAX, OR RESPIRATION: DYSPNEA CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP BEHAVIORAL: COMA	Journal of Analytical Toxicology. Vol. 20, Pg. 55, 1996.
child	TDLo	oral	10500mg/kg/30 (10500mg/kg)	GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF ENDOCRINE PANCREAS GASTROINTESTINAL: NAUSEA OR VOMITING	American Journal of Diseases of Children. Vol. 138, Pg. 912, 1984.
child	TDLo	unreported	1800mg/kg/60D (1800mg/kg)	GASTROINTESTINAL: NAUSEA OR VOMITING GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF ENDOCRINE PANCREAS	Lancet. Vol. 1, Pg. 1196, 1980.
guinea pig	LD50	oral	824mg/kg (824mg/kg)		"Pharmacodynamie de l'Acide Dipropylacetique Vol. -, Pg. 39, 1968.
human	TDLo	oral	13333ug/kg/D- (13.333mg/kg)	BEHAVIORAL: SLEEP	New England Journal of Medicine. Vol. 301, Pg. 435, 1979.
man	LDLo	oral	736mg/kg (736mg/kg)	LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA BRAIN AND COVERINGS: OTHER DEGENERATIVE CHANGES	Journal of Analytical Toxicology. Vol. 22, Pg. 537, 1998.
man	TDLo	oral	21mg/kg/2D-I (21mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Neurology. Vol. 37, Pg. 886, 1987.
man	TDLo	oral	429mg/kg (429mg/kg)	BEHAVIORAL: COMA	Journal of Toxicology, Clinical Toxicology. Vol. 38, Pg. 219, 2000.
mouse	LD50	intraperitoneal	470mg/kg (470mg/kg)		Chimica Therapeutica. Vol. 3, Pg. 430, 1968.
mouse	LD50	oral	1098mg/kg (1098mg/kg)		European Patent Application. Vol. #78785,
mouse	LD50	subcutaneous	860mg/kg (860mg/kg)		"Pharmacodynamie de l'Acide Dipropylacetique Vol. -, Pg. 38, 1968.
rabbit	LD50	intraperitoneal	1200mg/kg (1200mg/kg)		"Pharmacodynamie de l'Acide Dipropylacetique Vol. -, Pg. 39, 1968.
rat	LD50	oral	670mg/kg (670mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"	Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.
women	TDLo	oral	100mg/kg/10D- (100mg/kg)	BEHAVIORAL: GENERAL ANESTHETIC BRAIN AND COVERINGS: ENCEPHALITIS BRAIN AND COVERINGS: CHANGES IN SURFACE EEG	Journal of Toxicology, Clinical Toxicology. Vol. 38, Pg. 219, 2000.
women	TDLo	oral	330mg/kg (330mg/kg)	BEHAVIORAL: COMA BRAIN AND COVERINGS: CHANGES IN SURFACE EEG LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	American Journal of Emergency Medicine. Vol. 18, Pg. 508, 2000.