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1069-66-5

Basic Information
CAS No.: 1069-66-5
Name: Pentanoic acid,2-propyl-, sodium salt (1:1)
Molecular Structure:
Molecular Structure of 1069-66-5 (Pentanoic acid,2-propyl-, sodium salt (1:1))
Formula: C8H15NaO2
Molecular Weight: 166.19 .
Synonyms: Pentanoicacid, 2-propyl-, sodium salt (9CI);Valeric acid, 2-propyl-, sodium salt(7CI,8CI);Acediprol;Convulex;Depacon;Depakene;Depakene R;Depakene syrup8;Depakin;Depakine chronosphere;Dipropylacetate sodium;Epilim;KW 6066N;Micropakine LP;Orfiril;Selenica R;Sodium 2-propylpentanoate;Sodium2-propylvalerate;Sodium bispropylacetate;Sodium dipropylacetate;Sodiumvalproate;Sodium a,a-dipropylacetate;Valerin;Valproate sodium;Valpron;Vupral;2-Propylpentanoic acid sodium salt;
EINECS: 213-961-8
Density: 1.0803 g/cm3
Melting Point: 300 °C
Boiling Point: 220 °C at 760 mmHg
Flash Point: 116.6 °C
Solubility: water: 50 mg/mL
Appearance: White solid
Hazard Symbols: HarmfulXn,ToxicT,IrritantXi
Risk Codes: 22-61-36/38-36/37/38
Safety: 36/37-53-45-37/39-26-36
Transport Information:
PSA: 40.13000
LogP: 0.95270
Synthetic route
99-66-1

valproic acid

1069-66-5

sodium valproate

Conditions
ConditionsYield
With sodium hydroxide In water Product distribution / selectivity;100%
With sodium hydroxide In water at 20℃;100%
With sodium hydroxide In toluene97.7%
With sodium hydroxide
17022-31-0

ethyl 2-propylpentanoate

1069-66-5

sodium valproate

Conditions
ConditionsYield
With methanol; sodium hydroxide for 9h; Time; Reflux; Large scale;87.2%
106-94-5

propyl bromide

105-53-3

diethyl malonate

1069-66-5

sodium valproate

Conditions
ConditionsYield
Stage #1: propyl bromide; diethyl malonate With sodium ethanolate In ethanol at 50℃; for 2h;
Stage #2: With sodium hydroxide In water at 60℃; for 3h;
Stage #3: at 110℃;

copper(II) choride dihydrate

1069-66-5

sodium valproate

108558-25-4

Cu2(valproate)4

Conditions
ConditionsYield
In water for 24h;99%
52462-29-0

[ruthenium(II)(η6-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]2

1069-66-5

sodium valproate

[RuCl(κ2O-vpCO2)(η6-p-cymene)]

Conditions
ConditionsYield
In methanol at 20℃; for 2h;96%
99-66-1

valproic acid

1069-66-5

sodium valproate

divalproex sodium

Conditions
ConditionsYield
In acetonitrile Product distribution / selectivity; Heating / reflux;93.75%
In acetone at 50℃; for 0.166667h;

1,1'-(2,2'-dimethoxy-[1,1'-binaphthalene]-6,6'-diyl)bis(2-bromoethanone)

1069-66-5

sodium valproate

(2,2'-dimethoxy-[1,1'-binaphthalene]-6,6'-diyl)bis(2-oxoethane-2,1-diyl) bis(2-propylpentanoate)

Conditions
ConditionsYield
In acetonitrile at 20℃; for 4h;92%
1069-66-5

sodium valproate

7646-85-7

zinc(II) chloride

zinc(II) valproate

Conditions
ConditionsYield
In water88%
1069-66-5

sodium valproate

7646-85-7

zinc(II) chloride

[Zn2(valproate)4]

Conditions
ConditionsYield
In water at 20℃;88%
1069-66-5

sodium valproate

7646-85-7

zinc(II) chloride

[tetrakis-μ-2-propylpentanoatezinc(II)]

Conditions
ConditionsYield
In water at 20℃; for 24h;88%
In water at 20℃; for 1h;
20667-72-5, 20667-73-6, 40843-82-1

1-(4-chlorophenyl)-3-methyltriazene

1069-66-5

sodium valproate

1-(4-chlorophenyl)-3-methyl-3-[2-(propyl)pentanoyl]triazene

Conditions
ConditionsYield
Stage #1: sodium valproate With benzotriazol-1-ol In tetrahydrofuran at 20℃; for 0.25h;
Stage #2: With 1,1'-carbonyldiimidazole In tetrahydrofuran for 0.75h; Inert atmosphere;
Stage #3: 1-(4-chlorophenyl)-3-methyltriazene With sodium hydride; triethylamine In tetrahydrofuran; dichloromethane; mineral oil for 48h; Inert atmosphere;
87.2%

cobalt(II) chloride hexahydrate

1069-66-5

sodium valproate

[Co2(valporate)4]

Conditions
ConditionsYield
In water at 20℃;86.5%

cobalt(II) chloride hexahydrate

1069-66-5

sodium valproate

[Co2(valp)4]

Conditions
ConditionsYield
In water at 20℃;86.5%
288-32-4

1H-imidazole

cadmium(II) chloride dihydrate

1069-66-5

sodium valproate

Cd(valproate)2(imidazole)2

Conditions
ConditionsYield
In methanol at 20℃; for 2h;86%
66-71-7

1,10-Phenanthroline

cadmium(II) chloride dihydrate

1069-66-5

sodium valproate

Cd(valproate)2(1,10-phenanthroline)H2O

Conditions
ConditionsYield
In methanol at 20℃; for 2h;83%

1,1'-(2,2'-dihydroxy-[1,1'-binaphthalene]-6,6'-diyl)bis(2-bromoethanone)

1069-66-5

sodium valproate

Conditions
ConditionsYield
In acetonitrile at 20℃; for 4h;83%

(8S,9S,10R,13S,14S,17S)-17-((E)-1-(hydroxyimino)ethyl)-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)one

1069-66-5

sodium valproate

1364711-92-1

(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-((E)-1-(2-propylpentanoyloxyimino)ethyl)-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one

Conditions
ConditionsYield
With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In dichloromethane at 0 - 20℃; for 16h; Inert atmosphere;79%
1364709-15-8

(8S,9S,10R,13S,14S,17S)-17-((E)-1-(hydroxyimino)ethyl)-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one

1069-66-5

sodium valproate

1364711-92-1

(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-((E)-1-(2-propylpentanoyloxyimino)ethyl)-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one

Conditions
ConditionsYield
With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 16h; Inert atmosphere;79%
With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 16h; Inert atmosphere;79%
123-03-5

cetylpyridinium chloride

1069-66-5

sodium valproate

934544-54-4

hexadecylpyridinium valproic acid

Conditions
ConditionsYield
In water at 20℃; for 1h;77.14%
66-71-7

1,10-Phenanthroline

cobalt(II) chloride hexahydrate

1069-66-5

sodium valproate

Co(valproate)2(1,10-phenanthroline)H2O

Conditions
ConditionsYield
In methanol at 20℃; for 2h;76%
288-32-4

1H-imidazole

cobalt(II) chloride hexahydrate

1069-66-5

sodium valproate

Co(valproate)2(imidazole)2

Conditions
ConditionsYield
In methanol at 20℃; for 2h;76%
66-71-7

1,10-Phenanthroline

6156-78-1

manganese (II) acetate tetrahydrate

1069-66-5

sodium valproate

Mn(valproate)2(1,10-phenanthroline)H2O

Conditions
ConditionsYield
In methanol at 20℃; for 2h;76%
288-32-4

1H-imidazole

3375-31-3

palladium diacetate

1069-66-5

sodium valproate

[Pd(valproate)2(imidazole)2]

Conditions
ConditionsYield
In ethanol at 20℃; for 4h;75%
64-17-5

ethanol

1135-99-5

diphenyltin(IV) dichloride

1069-66-5

sodium valproate

6C8H15O2(1-)*6Sn(4+)*6C6H5(1-)*6O(2-)

Conditions
ConditionsYield
for 5h; Reflux;72%
290-37-9

1,4-pyrazine

3375-31-3

palladium diacetate

1069-66-5

sodium valproate

[Pd(valproate)2(pyrazine)2]

Conditions
ConditionsYield
In ethanol at 20℃; for 4h;72%
1069-66-5

sodium valproate

639-58-7

triphenyltin chloride

Ph3Sn(valproate)

Conditions
ConditionsYield
In ethanol for 5h; Reflux;67%
1066-45-1

trimethyltin(IV)chloride

1069-66-5

sodium valproate

Me3Sn(valproate)

Conditions
ConditionsYield
In ethanol for 5h; Reflux;62%
1461-22-9

tributyltin chloride

1069-66-5

sodium valproate

Bu3Sn(valproate)

Conditions
ConditionsYield
In ethanol for 5h; Reflux;58%
1069-66-5

sodium valproate

1-(4-carbamoylphenyl)-3-methyltriazene

1-(4-carbamoylphenyl)-3-methyl-3-[2-(propyl)pentanoyl]triazene

Conditions
ConditionsYield
Stage #1: sodium valproate With benzotriazol-1-ol In tetrahydrofuran at 20℃; for 0.25h;
Stage #2: With 1,1'-carbonyldiimidazole In tetrahydrofuran for 0.75h; Inert atmosphere;
Stage #3: 1-(4-carbamoylphenyl)-3-methyltriazene With sodium hydride; triethylamine In tetrahydrofuran; dichloromethane; mineral oil for 48h; Inert atmosphere;
56.2%
19062-51-2

2-(bromomethyl)-4(3H)-quinazolinone

1069-66-5

sodium valproate

1260163-35-6

2-propylpentanoic acid 4-oxo-3,4-dihydroquinazolin-2-ylmethyl ester

Conditions
ConditionsYield
In ethanol for 48h; Reflux;52%
40643-36-5

1-(4-bromophenyl)-3-methyltriazene

1069-66-5

sodium valproate

1-(4-bromophenyl)-3-methyl-[2-(propyl)pentanoyl]triazene

Conditions
ConditionsYield
Stage #1: sodium valproate With benzotriazol-1-ol In tetrahydrofuran at 20℃; for 0.25h;
Stage #2: With 1,1'-carbonyldiimidazole In tetrahydrofuran for 0.75h; Inert atmosphere;
Stage #3: 1-(4-bromophenyl)-3-methyltriazene With sodium hydride; triethylamine In tetrahydrofuran; dichloromethane; mineral oil for 48h; Inert atmosphere;
46.1%
Raw Materials
99-66-1
Downstream Products
99-66-1
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    CAS Number:1069-66-5 Name:Pentanoic acid,2-propyl-, sodium salt (1:1) Superlist Name:Sodium 2-propylpentanoate Formula:C8H15NaO2 Molecular Weight:166.19 . EINECS:213-961-8 Melting Point:300 °C Boiling Point:220 °C at 760 mmHg

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  • Casno:

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Specification

The IUPAC name of Sodium valproate is sodium 2-propylpentanoate. With the CAS registry number 1069-66-5, it is also named as 2-Propylpentanoic acid sodium salt. The product's categories are Valproic acid Series; Intermediates & Fine Chemicals; Pharmaceuticals; GABA/Glycine Receptor. Besides, it is white solid, which should be stored in sealed container in cool and dry place. In addition, its molecular formula is C8H15NaO2 and molecular weight is 166.19.

The other characteristics of Sodium valproate can be summarized as: (1)EINECS: 213-961-8; (2)ACD/LogP: 2.72; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 1.95; (5)ACD/LogD (pH 7.4): 0.16; (6)ACD/BCF (pH 5.5): 11.78; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 123.33; (9)ACD/KOC (pH 7.4): 2; (10)H bond acceptors: 2; (11)H bond donors: 1; (12)Freely Rotating Bonds: 5; (13)Polar Surface Area: 37.3 Å2; (14)Density: g/cm3; (15)Flash Point: 116.6 °C; (16)Melting point: 300 °C; (17)Solubility: H2O: 50 mg/mL; (18)Enthalpy of Vaporization: 50.29 kJ/mol; (19)Boiling Point: 220 °C at 760 mmHg; (20)Vapour Pressure: 0.0435 mmHg at 25 °C.

Preparation and Uses of Sodium valproate: it can be produced by Diethyl malonate. Furthermore, this chemical is an anticonvulsant which can be used in the treatment of epilepsy and bipolar disorder.

When you are using this chemical, please be cautious about it as the following: it is harmful if swallowed. And it is also irritating to eyes, respiratory system and skin. You should wear suitable protective clothing, gloves and eye / face protection. Moreover, this product may cause harm to the unborn child. Please avoid exposure - obtain special instructions before use. And in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. Additionally, in case of accident or if you feel unwell, please seek medical advice immediately (show the label whenever possible.) 

People can use the following data to convert to the molecule structure.
(1)SMILES:[Na+].[O-]C(=O)C(CCC)CCC
(2)InChI:InChI=1/C8H16O2.Na/c1-3-5-7(6-4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1
(3)InChIKey:AEQFSUDEHCCHBT-REWHXWOFAT
(4)Std. InChI:InChI=1S/C8H16O2.Na/c1-3-5-7(6-4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1
(5)Std. InChIKey:AEQFSUDEHCCHBT-UHFFFAOYSA-M

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 intraperitoneal 565mg/kg (565mg/kg)   Drugs. International Journal of Current Therapeutics and Applied Pharmacology Reviews. Vol. 13, Pg. 81, 1977.
child LDLo oral 750mg/kg (750mg/kg) BEHAVIORAL: COMA

CARDIAC: OTHER CHANGES

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Lancet. Vol. 1, Pg. 221, 1984.
child TDLo oral 1820mg/kg/12W (1820mg/kg) BEHAVIORAL: SLEEP

GASTROINTESTINAL: NAUSEA OR VOMITING
Lancet. Vol. 2, Pg. 1110, 1980.
dog LD50 intraperitoneal 700mg/kg (700mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: ATAXIA

BEHAVIORAL: TREMOR
Pharmacological and Biochemical Properties of Drug Substances. Vol. 2, Pg. 58, 1979.
dog LD50 oral 1420mg/kg (1420mg/kg) BEHAVIORAL: TREMOR

BEHAVIORAL: ATAXIA

GASTROINTESTINAL: NAUSEA OR VOMITING
Pharmacological and Biochemical Properties of Drug Substances. Vol. 2, Pg. 58, 1979.
guinea pig LD50 oral 824mg/kg (824mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: TREMOR

BEHAVIORAL: ATAXIA
Pharmacological and Biochemical Properties of Drug Substances. Vol. 2, Pg. 58, 1979.
hamster LD50 oral 1740mg/kg (1740mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: TREMOR

BEHAVIORAL: ATAXIA
Pharmacological and Biochemical Properties of Drug Substances. Vol. 2, Pg. 58, 1979.
infant LDLo oral 250mg/kg/10D- (250mg/kg) GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF ENDOCRINE PANCREAS

BLOOD: HEMORRHAGE
Archives of Disease in Childhood. Vol. 58, Pg. 543, 1983.
man TDLo oral 17mg/kg (17mg/kg) BRAIN AND COVERINGS: OTHER DEGENERATIVE CHANGES

LIVER: LIVER FUNCTION TESTS IMPAIRED

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)
Journal of Toxicology, Clinical Toxicology. Vol. 30, Pg. 209, 1992.
man TDLo oral 214mg/kg/30D- (214mg/kg) SKIN AND APPENDAGES (SKIN): "DERMATITIS, ALLERGIC: AFTER SYSTEMIC EXPOSURE" Israel Journal of Medical Sciences. Vol. 30, Pg. 283, 1994.
mouse LD50 intramuscular 832mg/kg (832mg/kg)   Biochemical Pharmacology. Vol. 22, Pg. 1701, 1973.
mouse LD50 intraperitoneal 470mg/kg (470mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: TREMOR

BEHAVIORAL: ATAXIA
Pharmacological and Biochemical Properties of Drug Substances. Vol. 2, Pg. 58, 1979.
mouse LD50 intravenous 750mg/kg (750mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: TREMOR

BEHAVIORAL: ATAXIA
Arzneimittel-Forschung. Drug Research. Vol. 26, Pg. 299, 1976.
mouse LD50 oral 977mg/kg (977mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 25, Pg. 71, 1990.
mouse LD50 subcutaneous 860mg/kg (860mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: ATAXIA

BEHAVIORAL: TREMOR
Pharmacological and Biochemical Properties of Drug Substances. Vol. 2, Pg. 58, 1979.
mouse LD50 unreported 1700mg/kg (1700mg/kg)   United States Patent Document. Vol. #3301754,
rabbit LD50 intraperitoneal 1200mg/kg (1200mg/kg)   Drugs. International Journal of Current Therapeutics and Applied Pharmacology Reviews. Vol. 13, Pg. 81, 1977.
rabbit LD50 oral 1468mg/kg (1468mg/kg)   Kiso to Rinsho. Clinical Report. Vol. 5, Pg. 41, 1971.
rat LD50 intraperitoneal 970mg/kg (970mg/kg) BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"
Pharmacological and Biochemical Properties of Drug Substances. Vol. 2, Pg. 58, 1979.
rat LD50 intravenous 509mg/kg (509mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 33, Pg. 1155, 1983.
rat LD50 oral 670mg/kg (670mg/kg)   British Journal of Pharmacology. Vol. 74, Pg. 957P, 1981.
rat LD50 subcutaneous 1029mg/kg (1029mg/kg)   Kiso to Rinsho. Clinical Report. Vol. 5, Pg. 41, 1971.
women TDLo oral 500mg/kg (500mg/kg) BEHAVIORAL: SLEEP

BEHAVIORAL: MUSCLE WEAKNESS
Postgraduate Medical Journal. Vol. 62, Pg. 409, 1986.
women TDLo oral 1040mg/kg (1040mg/kg) BRAIN AND COVERINGS: CHANGES IN SURFACE EEG

BEHAVIORAL: COMA

BLOOD: THROMBOCYTOPENIA
Journal of Toxicology, Clinical Toxicology. Vol. 33, Pg. 279, 1995.