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109-52-4

Basic Information
CAS No.: 109-52-4
Name: Valeric acid
Article Data: 582
Molecular Structure:
Molecular Structure of 109-52-4 (Valeric acid)
Formula: C5H10O2
Molecular Weight: 102.133
Synonyms: Valericacid (8CI);1-Butanecarboxylic acid;NSC 406833;Propylacetic acid;n-Pentanoicacid;n-Valeric acid;Pentanoic acid;
EINECS: 203-677-2
Density: 0.966 g/cm3
Melting Point: -20 - -18 °C(lit.)
Boiling Point: 185.3 °C at 760 mmHg
Flash Point: 80.5 °C
Solubility: 40 g/L (20 ºC)
Appearance: clear colorless to pale yellow liquid
Hazard Symbols: CorrosiveC
Risk Codes: 34-52/53
Safety: 26-36-45-61
Transport Information: UN 3265 8/PG 3
PSA: 37.30000
LogP: 1.26120
Synthetic route
71-41-0

pentan-1-ol

109-52-4

valeric acid

Conditions
ConditionsYield
With dihydrogen peroxide; Na12[WZn3(H2O)2(ZnW9O34)2] at 75℃; for 7h;100%
With Au NCs/TiO2; oxygen; sodium hydroxide In water at 120℃; under 7500.75 Torr; for 6h; Catalytic behavior; Autoclave; Green chemistry;95.3%
With nitric acid In water at 25 - 30℃; for 4h;90%
123-76-2

levulinic acid

109-52-4

valeric acid

Conditions
ConditionsYield
With hydrogen In water at 150℃; under 22502.3 Torr; for 4h; Reagent/catalyst; Temperature; Pressure; Time; Solvent; Green chemistry;99.8%
With hydrogen In propan-1-ol at 240℃; under 22502.3 Torr; for 3h; Temperature; Reagent/catalyst; Time; Solvent;98%
in saurer Loesung.Electrolysis;
110-94-1

1,5-pentanedioic acid

A

111-29-5

1 ,5-pentanediol

B

71-41-0

pentan-1-ol

C

109-52-4

valeric acid

Conditions
ConditionsYield
With hydrogen In water at 130℃; under 37503.8 Torr; for 12h; Pressure; Reagent/catalyst; Autoclave;A 90%
B 4%
C 5%
542-28-9

3,4,5,6-tetrahydro-2H-pyran-2-one

109-52-4

valeric acid

Conditions
ConditionsYield
In N,N,N,N,N,N-hexamethylphosphoric triamide; water for 17h; Irradiation;60%
With palladium 10% on activated carbon; W(OTf)6; hydrogen at 135℃; under 760.051 Torr; for 12h;44%
With water; iodine; nickel at 280℃; under 88260.9 - 183877 Torr; Hydrogenation;
With palladium on activated carbon; W(OTf)6; hydrogen In neat (no solvent) at 135℃; under 760.051 Torr; for 12h;44 %Chromat.
123-76-2

levulinic acid

A

108-29-2

5-methyl-dihydro-furan-2-one

B

109-52-4

valeric acid

Conditions
ConditionsYield
With hydrogen In 1,4-dioxane at 199.84℃; under 30003 Torr; for 10h; Reagent/catalyst; Autoclave;A 91.6%
B n/a
With hydrogen In 1,4-dioxane at 199.84℃; under 30003 Torr; for 10h; Autoclave; Inert atmosphere;A n/a
B 17.7%
With hydrogen In 1,4-dioxane at 199.84℃; under 30003 Torr; for 10h; Reagent/catalyst; Autoclave;A 7.7%
B n/a
7433-56-9

(E)-5-decene

109-52-4

valeric acid

Conditions
ConditionsYield
With sodium periodate; ruthenium trichloride In tetrachloromethane; water; acetonitrile at 25℃; for 2h;88%
With sodium periodate; ruthenium trichloride In water; ethyl acetate; acetonitrile for 2h;76%
With sodium periodate; RuCl3*2.9H2O In water at 20℃; for 0.25h; Sonication;74%
With periodic acid; ruthenium trichloride In tetrachloromethane; water; acetonitrile at 20℃; for 2h; Oxidation;60%
With dihydrogen peroxide; methyltrioctylammonium tetrakis(oxodiperoxotungsto)phos In water at 85℃; for 6h; Yield given;
109-69-3

n-Butyl chloride

109-52-4

valeric acid

Conditions
ConditionsYield
Stage #1: n-Butyl chloride With magnesium In tetrahydrofuran for 2h; Inert atmosphere; Reflux;
Stage #2: With potassium hydrogensulfate; carbon monoxide In tetrahydrofuran at 20℃; for 1h;
85%
108-29-2

5-methyl-dihydro-furan-2-one

109-52-4

valeric acid

Conditions
ConditionsYield
With palladium 10% on activated carbon; hydrogen; zirconium(IV) triflate at 135℃; under 760.051 Torr; for 12h; Reagent/catalyst; Temperature; Pressure;99%
With hafnium tetrakis(trifluoromethanesulfonate); palladium on activated carbon; hydrogen In neat (no solvent) at 135℃; under 760.051 Torr; for 12h; Schlenk technique; Glovebox;99%
With palladium on activated carbon; W(OTf)6; hydrogen In neat (no solvent) at 135℃; under 760.051 Torr; for 12h; Reagent/catalyst;97%
124-04-9

Adipic acid

A

502-44-3

hexahydro-2H-oxepin-2-one

B

629-11-8

1,6-hexanediol

C

109-52-4

valeric acid

Conditions
ConditionsYield
With hydrogen In 1,4-dioxane at 265℃; under 18751.9 Torr;
87-99-0

XYLITOL

109-52-4

valeric acid

Conditions
ConditionsYield
With formaldehyd; ruthenium (III) bromide; hydrogen bromide; hydrogen; tetrabutyl phosphonium bromide In water at 210℃; under 30003 Torr;17%
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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The Valeric acid is an organic compound with the formula C5H10O2. The IUPAC name of this chemical is Pentanoic acid. With the CAS registry number 109-52-4, it is also named as 1-Butanecarboxylate. The product's categories are API Intermediates; Alkylcarboxylic Acids; Monofunctional & alpha,omega-Bifunctional Alkanes; Monofunctional Alkanes; Aliphatics; Carboxylic Acids. Besides, it should be stored in a cool and well-ventilated place. Its primary use is in the synthesis of its esters. Volatile esters of valeric acid tend to have pleasant odors and are used in perfumes and cosmetics. Ethyl valerate and pentyl valerate are used as food additives because of their fruity flavors.

Physical properties about Valeric acid are: (1)ACD/LogP: 1.31 ; (2)ACD/LogD (pH 5.5): 0.51; (3)ACD/LogD (pH 7.4): -1.28; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 19.58; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.42; (13)Molar Refractivity: 26.77 cm3; (14)Molar Volume: 105.6 cm3; (15)Polarizability: 10.61×10-24cm3; (16)Surface Tension: 32.7 dyne/cm; (17)Density: 0.966 g/cm3; (18)Flash Point: 80.5 °C; (19)Enthalpy of Vaporization: 44.57 kJ/mol; (20)Boiling Point: 185.3 °C at 760 mmHg; (21)Vapour Pressure: 0.452 mmHg at 25°C.

Preparation: this chemical can be prepared by Tetrahydro-pyran-2-one. This reaction will need solvent hexamethylphosphoric acid triamide, H2O. The reaction time is 17 hours. The yield is about 60%.



Uses of Valeric acid: it can be used to produce 1-(4-methoxy-phenyl)-pentan-1-one. It will need reagent polyphosphoric acid.

When you are using this chemical, please be cautious about it as the following:
It can cause burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment. When you are using it, wear suitable protective clothing and avoid release to the environment. Refer to special instructions/safety data sheet. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCCC
(2)InChI: InChI=1/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
(3)InChIKey: NQPDZGIKBAWPEJ-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
(5)Std. InChIKey: NQPDZGIKBAWPEJ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LC50 inhalation 4100mg/m3/2H (4100mg/m3)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 119, 1982.
mouse LD50 intraperitoneal 3590mg/kg (3590mg/kg)   Journal of Pharmacy and Pharmacology. Vol. 21, Pg. 85, 1969.
mouse LD50 intravenous 1290mg/kg (1290mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Acta Pharmacologica et Toxicologica. Vol. 18, Pg. 141, 1961.
mouse LD50 oral 600mg/kg (600mg/kg)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 119, 1982.
mouse LD50 subcutaneous 3590mg/kg (3590mg/kg)   Journal of Pharmacy and Pharmacology. Vol. 21, Pg. 85, 1969.