CAS No.105-54-4,Ethyl butyrate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	105-54-4
Name:	Ethyl butyrate
Article Data:	200

Formula:	C₆H₁₂O₂
Molecular Weight:	116.16
Synonyms:	Ethyl n-butyrate;Butanoic acid ethyl ester;Butyric ester;Butyric ether;CCRIS 6554;Ethyl butanoate;FEMA Number 2427;FEMA No. 2427;UNII-UFD2LZ005D;NSC 8857;
EINECS:	203-306-4
Density:	0.87 g/cm³
Melting Point:	-93.3 °C
Boiling Point:	122.436 °C at 760 mmHg
Flash Point:	19.444 °C
Solubility:	practically insoluble in water
Appearance:	colourless liquid
Hazard Symbols:	Xi
Risk Codes:	10-36/37/38
Safety:	16-26-36
Transport Information:	UN 1180 3/PG 3
PSA:	26.30000
LogP:	1.34960

Synthetic route

: 64-17-5
ethanol

: 107-92-6
butyric acid

: 105-54-4
butanoic acid ethyl ester

Conditions

Conditions	Yield
zirconium(IV) oxide at 200℃; in vapor-phase;	100%
With HZSM-5 at 170℃; for 12h; Temperature;	99%
With Thermomyces lanuginosus lipase immobilized in an ionic-exchange resin at 30℃; for 6h; Concentration; Temperature; Sonication; Molecular sieve; Enzymatic reaction;	90%

: 2969-81-5
4-bromoethylbutanoate

: 105-54-4
butanoic acid ethyl ester

Conditions

Conditions	Yield
With chlorotriisopropylsilane; dilauryl peroxide; t-C12H25SH In cyclohexane Heating; also with Et3SiH;	98%
With formic acid; tributyl-amine; 10-phenyl-10H-phenothiazine In acetonitrile at 20℃; for 24h; Inert atmosphere; UV-irradiation;	81%
With indium(III) chloride; triethyl borane; diisobutylaluminium hydride; oxygen In tetrahydrofuran; hexane at 20℃;	99 % Spectr.

: 533-68-6
2-bromobutyric acid ethyl ester

: 105-54-4
butanoic acid ethyl ester

Conditions

Conditions	Yield
With water; lithium diisopropyl amide In tetrahydrofuran 1) -78 deg C, 30 min 2) 30 min;	98%

: 2969-81-5
4-bromoethylbutanoate

: 32857-48-0
N-(4-bromophenyl)-4-methylbenzenesulfonamide

A: 2050-23-9
diethyl suberate

B: 68-34-8
phenyl toluenesulfonamide

C: 1138239-43-6
4-[4-(toluene-4-sulfonylamino)-phenyl]-butyric acid ethyl ester

D: 51099-99-1
4.4'-(bis-p-toluenesulphonamido)benzidine

E: 105-54-4
butanoic acid ethyl ester

Conditions

Conditions	Yield
With pyridine; 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; 4,4'-Dimethoxy-2,2'-bipyridin; NiI2*3.5H2O; sodium iodide; zinc at 20 - 60℃; for 16h; chemoselective reaction;	A n/a B n/a C 98% D n/a E n/a

...Expand

: 107-92-6
butyric acid

: 105-54-4
butanoic acid ethyl ester

Conditions

Conditions	Yield
With 0.08%-SO3H functionalized-benzylated Al-SBA-15 nanoporous catalyst at 79.84℃; for 2h;	96%
With diethyl ether; hydrogen bromide

: 2969-81-5
4-bromoethylbutanoate

: 98-57-7
4-chlorophenyl methyl sulfone

A: 2050-23-9
diethyl suberate

B: 3112-85-4
Methyl phenyl sulfone

C: 1365610-71-4
ethyl 4-(4-(methylsulfonyl)phenyl)butanoate

D: 134368-62-0
4,4'-bis-methanesulfonyl-biphenyl

E: 105-54-4
butanoic acid ethyl ester

Conditions

Conditions	Yield
With pyridine; 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; 4,4'-Dimethoxy-2,2'-bipyridin; NiI2*3.5H2O; sodium iodide; zinc at 20 - 60℃; for 18h; chemoselective reaction;	A n/a B n/a C 94% D n/a E n/a

...Expand

: 623-03-0
4-Cyanochlorobenzene

: 2969-81-5
4-bromoethylbutanoate

A: 2050-23-9
diethyl suberate

B: 1591-30-6
(1,1'-biphenyl)-4,4'-dicarbonitrile

C: 131379-33-4
4-cyano-benzenebutanoic acid ethyl ester

D: 105-54-4
butanoic acid ethyl ester

E: 100-47-0
benzonitrile

Conditions

Conditions	Yield
With pyridine; 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; 4,4'-Dimethoxy-2,2'-bipyridin; NiI2*3.5H2O; sodium iodide; zinc at 20 - 60℃; for 19h; chemoselective reaction;	A n/a B n/a C 92% D n/a E n/a

...Expand

: 2969-81-5
4-bromoethylbutanoate

: 95-46-5
2-methylphenyl bromide

A: 2050-23-9
diethyl suberate

B: 611-43-8
2,3'-dimethyl-1,1'-biphenyl

C: 105986-51-4
ethyl 4-(o-tolyl)butanoate

D: 105-54-4
butanoic acid ethyl ester

E: 108-88-3
toluene

Conditions

Conditions	Yield
With pyridine; 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; 4,4'-Dimethoxy-2,2'-bipyridin; NiI2*3.5H2O; sodium iodide; zinc at 20 - 60℃; for 24h; chemoselective reaction;	A n/a B n/a C 88% D n/a E n/a

...Expand

: 108-86-1
bromobenzene

: 2969-81-5
4-bromoethylbutanoate

A: 92-52-4
biphenyl

B: 2050-23-9
diethyl suberate

C: 10031-93-3
ethyl 4-phenylbutyrate

D: 105-54-4
butanoic acid ethyl ester

E: 71-43-2
benzene

Conditions

Conditions	Yield
With pyridine; 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; 4,4'-Dimethoxy-2,2'-bipyridin; NiI2*3.5H2O; sodium iodide; zinc at 20 - 60℃; for 21h; chemoselective reaction;	A n/a B n/a C 86% D n/a E n/a

...Expand

: 623-73-4
diazoacetic acid ethyl ester

: 74-84-0
ethane

: 105-54-4
butanoic acid ethyl ester

Conditions

Conditions	Yield
With C31H9AgBF27N6O at 40℃; under 22801.5 Torr; for 4h; Supercritical conditions; Sonication;	84%
With F27-Tp(4Bo,3CF2CF3)Ag(thf) In carbon dioxide under 190013 Torr; for 14h; Supercritical conditions;	30%

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Specification

The Ethyl butyrate, with the CAS registry number 105-54-4, is also known as Ethyl n-Butyrate. It belongs to the product category of Organics. Its EINECS registry number is 203-306-4. Its IUPAC name is called ethyl butanoate. This chemical's classification code is Skin / Eye Irritant. It is colourless liquid with a fruity odour.

Physical properties of Ethyl butyrate: (1)ACD/LogP: 1.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.804; (4)ACD/LogD (pH 7.4): 1.804; (5)ACD/BCF (pH 5.5): 13.842; (6)ACD/BCF (pH 7.4): 13.842; (7)ACD/KOC (pH 5.5): 228.288; (8)ACD/KOC (pH 7.4): 228.288; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.398; (13)Molar Refractivity: 31.621 cm³; (14)Molar Volume: 131.058 cm³; (15)Surface Tension: 25.878 dyne/cm; (16)Density: 0.886 g/cm³; (17)Flash Point: 19.444 °C; (18)Enthalpy of Vaporization: 35.47 kJ/mol; (19)Boiling Point: 122.436 °C at 760 mmHg; (20)Vapour Pressure: 13.941 mmHg at 25°C.

Preparation: this chemical can be prepared by butyric acid and ethanol. This reaction will need catalyst sulfuric acid and then by neutralization, washing, drying, distillation. At last, you can obtain the Ethyl butyrate.

Uses of Ethyl butyrate: it is commonly used as artificial flavoring such as pineapple flavoring in alcoholic beverages (e.g. martinis, daiquiris etc), as a solvent in perfumery products, and as a plasticizer for cellulose. It can be used in a variety of flavors orange (most common), cherry, pineapple, mango, guava, bubblegum, peach, apricot, fig, and plum.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is flammable and is irritating to eyes, respiratory system and skin. You should keep away from sources of ignition - No smoking. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCC(=O)OCC
(2)InChI: InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3
(3)InChIKey: OBNCKNCVKJNDBV-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rabbit	LD50	oral	5228mg/kg (5228mg/kg)		Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.
rabbit	LD50	skin	> 2gm/kg (2000mg/kg)		Food and Cosmetics Toxicology. Vol. 12, Pg. 719, 1974.
rat	LD50	oral	13gm/kg (13000mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: COMA	Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.