CAS No.109-21-7,Butyl butyrate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	109-21-7
Name:	Butyl butyrate
Article Data:	279

Formula:	C₈H₁₆O₂
Molecular Weight:	144.214
Synonyms:	Butyl butanoate;n-Butyl n-butanoate;1-Butyl butyrate;n-Butyl butyrate;
EINECS:	203-656-8
Density:	0.8675 g/cm³
Melting Point:	-92 °C
Boiling Point:	165 °C at 760 mmHg
Flash Point:	49.4 °C
Solubility:	Insoluble in water, but soluble in ethanol and ethyl ether
Appearance:	clear colorless to pale yellowish liquid
Hazard Symbols:	R10:;
Risk Codes:	10
Safety:	2
Transport Information:	UN 3272 3/PG 3
PSA:	26.30000
LogP:	2.12980

Synthetic route

: 107-92-6
butyric acid

: 71-36-3
butan-1-ol

: 109-21-7
butyl butyrate

Conditions

Conditions	Yield
With [Al(H2O)6][MS]3 In cyclohexane for 1h; Reagent/catalyst; Dean-Stark; Reflux;	100%
With Candida antarctica B lipase In 2,2,4-trimethylpentane at 40℃; for 3h; Enzymatic reaction;	98%
With DOOl-AlCl3 superacid resin for 1.5h; Heating;	97%

: 71-36-3
butan-1-ol

: 109-21-7
butyl butyrate

Conditions

Conditions	Yield
With C29H44Cl2N2Ru; potassium tert-butylate In toluene for 15h; Reagent/catalyst; Time; Reflux;	100%
Ru complex at 118℃; for 12h; Inert atmosphere;	99%
With dihydrogen peroxide; bromine In dichloromethane; water at 20℃; for 2h;	99%

: 123-72-8
butyraldehyde

: 109-21-7
butyl butyrate

Conditions

Conditions	Yield
With trimethylaluminum; benzene-1,2-diol; isopropyl alcohol In dichloromethane at 20℃; for 2h;	99%
With tris(bis(trimethylsilyl)amido)lanthanum(III) In hexane; pentane at -78 - 20℃;	45%
With aluminum ethoxide

: 106-31-0
butanoic acid anhydride

: 71-36-3
butan-1-ol

: 109-21-7
butyl butyrate

Conditions

Conditions	Yield
With ruthenium(III) 2,4-pentanedionate at 25℃; for 1h;	98%
CoCl2 In acetonitrile for 2h; Ambient temperature;	89%
With dmap; triethylamine In dichloromethane
In p-cymene at 50℃; Kinetics; Solvent;

: 540-54-5
1-Chloropropane

: 109-61-5
propoxycarbonyl chloride

: 109-21-7
butyl butyrate

Conditions

Conditions	Yield
Stage #1: 1-Chloropropane With magnesium; 1,2-dibromomethane In toluene at 60℃; for 3h; Inert atmosphere; Stage #2: propoxycarbonyl chloride With aluminum (III) chloride; manganese(ll) chloride In toluene at 0 - 20℃; for 2.25h; Inert atmosphere;	95%

: 617-86-7
triethylsilane

A: 1112-49-8
triethylsilyl iodide

B: 109-21-7
butyl butyrate

Conditions

Conditions	Yield
With butyryl iodide; bis(acetylacetonate)nickel(II) at 20℃; for 2h;	A 90% B 81%

: 78209-72-0
butyryl iodide

A: 1112-49-8
triethylsilyl iodide

B: 109-21-7
butyl butyrate

Conditions

Conditions	Yield
With triethylsilane; bis(acetylacetonate)nickel(II) at 20℃; for 2h;	A 90% B 81%

: 109-65-9
1-bromo-butane

: 156-54-7
sodium butyrate

: 109-21-7
butyl butyrate

Conditions

Conditions	Yield
With polyethylene glycol 400 at 65 - 70℃; for 3.5h;	90%

: 21373-88-6, 16920-54-0
(PPh3)3CoH(N2)

: 4346-18-3
phenyl butanoate

A: 53729-69-4, 21329-67-9
HCo(CO)(P(C6H5)3)3

B: 91583-66-3
phenoxotris(triphenylphosphine)cobalt(I)

C: 74-98-6
propane

D: 109-21-7
butyl butyrate

E: 7727-37-9
nitrogen

Conditions

Conditions	Yield
In toluene byproducts: H2; n-PrCO2Ph added to CoH(N2)(PPh3)3 in toluene in vac., reacted for 1 day at room temp.; liquid phase analysed by GLC; hexane added, ppt. filtered, washed with hexane, dried in vac., recrystd. from C6H6-hexane;	A n/a B 60% C 12% D 38% E 89%

...Expand

: 105-54-4
butanoic acid ethyl ester

: 71-36-3
butan-1-ol

: 109-21-7
butyl butyrate

Conditions

Conditions	Yield
With rape seed lipase In hexane at 40℃; for 48h; Enzymatic reaction;	88%
With Candida antarctica lipase B (Novozym 435); 1-butyl-3-methylimidazolium Tetrafluoroborate at 40℃; for 24h; Product distribution; Kinetics; Further Variations:; Reaction partners; Reagents;
With Candida antartica lipase B at 100℃; Enzyme kinetics; Further Variations:; Reagents; Temperatures;

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The Butanoic acid, butyl ester, with the CAS registry number 109-21-7, is also known as n-Butyl n-butanoate. It belongs to the product categories of A-B Alphabetic; Alpha Sort; Chemical Class; Esters Analytical Standards; Solvents; Volatiles/ Semivolatiles; A-B; A-B Flavors and Fragrances; Alphabetical Listings; Certified Natural Products; Flavors and Fragrances; C8 to C9; Carbonyl Compounds; Esters. Its EINECS number is 203-656-8. This chemical's molecular formula is C₈H₁₆O₂ and molecular weight is 144.21. What's more, its systematic name is butyl butanoate. Its classification code is Skin / Eye Irritant. This chemical is stable under normal temperatures and pressures. It should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides, bases, acids, heat and fire. It is a marine pollutant. It mildly irritates the eyes and skin. It is flammable and you should keep it out of the reach of children. Like other volatile esters, it has a pleasant aroma. It is used in the flavor industry to create sweet fruity flavors that are similar to that of pineapple. It occurs in many kinds of fruit including apple, banana, berries, pear, plum, and strawberry. It is used in organic synthesis. It can be used as solvents of nitrification cellulose, shellac, coumarone resin and coating.

Physical properties of Butanoic acid, butyl ester are: (1)ACD/LogP: 2.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.83; (4)ACD/LogD (pH 7.4): 2.83; (5)ACD/BCF (pH 5.5): 83.88; (6)ACD/BCF (pH 7.4): 83.88; (7)ACD/KOC (pH 5.5): 829.01; (8)ACD/KOC (pH 7.4): 829.01; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.412; (14)Molar Refractivity: 40.88 cm³; (15)Molar Volume: 164 cm³; (16)Polarizability: 16.2×10^-24cm³; (17)Surface Tension: 27.3 dyne/cm; (18)Density: 0.878 g/cm³; (19)Flash Point: 49.4 °C; (20)Enthalpy of Vaporization: 40.15 kJ/mol; (21)Boiling Point: 165 °C at 760 mmHg; (22)Vapour Pressure: 1.91 mmHg at 25°C.

Preparation of Butanoic acid, butyl ester: this chemical can be prepared by butyraldehyde at the temperature of 20 °C. This reaction will need reagents catechol, Me₃Al, iPrOH and solvent CH₂Cl₂ with the reaction time of 2 hours. The yield is about 99%.

Butanoic acid, butyl ester can be prepared by butyraldehyde at the temperature of 20 °C

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCC)CCC
(2)Std. InChI: InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3
(3)Std. InChIKey: XUPYJHCZDLZNFP-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intraperitoneal	8900mg/kg (8900mg/kg)	Food and Cosmetics Toxicology. Vol. 17, Pg. 521, 1979.
rabbit	LD50	oral	9520mg/kg (9520mg/kg)	Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.
rabbit	LD50	skin	> 5gm/kg (5000mg/kg)	Food and Cosmetics Toxicology. Vol. 17, Pg. 521, 1979.
rat	LD50	intraperitoneal	2300mg/kg (2300mg/kg)	Food and Cosmetics Toxicology. Vol. 17, Pg. 521, 1979.