DL-sec-Butylacetate supplier

Name
DL-sec-Butyl acetate
EINECS 203-300-1
CAS No. 105-46-4
Article Data106
CAS DataBase
Density 0.883 g/cm³
Solubility 3 g/100 mL (20 ºC)
Melting Point -99 °C(lit.)
Formula C₆H₁₂O₂
Boiling Point 112.6 °C at 760 mmHg
Molecular Weight 116.16
Flash Point 16.1 °C
Transport Information UN 1123 3/PG 2
Appearance clear colorless to slightly yellowish liquid
Safety 16-26-36/37/39-33-29-25-23-2
Risk Codes 11-36/37/38-66
Molecular Structure
Hazard Symbols F,Xi
Synonyms 2-Butanol acetate;1-Methylpropyl acetate;DL-sec-Butyl acetate;2-Butyl acetate;Acetate de butyle secondaire;Acetate de butyle secondaire [French];Acetic acid secondary butyl ester;Acetic acid, sec-butyl ester;
PSA 26.30000
LogP 1.34800

Synthetic route

: 108-24-7
acetic anhydride

: 78-92-2, 15892-23-6
iso-butanol

: 105-46-4
sec-Butyl acetate

Conditions

Conditions	Yield
With Cp2Ti(OSO2C8F17)2 at 20℃; for 0.0833333h; Neat (no solvent);	99%
With silica-sulfuric acid nanoparticles In neat (no solvent) at 20℃; for 0.116667h;	94%
With triethylamine In hexane at 22℃; for 24h;	92%

: 106-98-9
1-butylene

: 64-19-7
acetic acid

: 105-46-4
sec-Butyl acetate

Conditions

Conditions	Yield
cation-exchanger at 90℃; for 1.5h; drying by azeotropic distillation, industrial production;	100%
With sulfuric acid at 100℃; under 5148.6 - 25742.8 Torr; und Destillation im Butylenstrom unter Atmosphaerendruck bei ca. 85grad;
With C18H16O3PS(1+)*HO4S(1-) at 90℃; for 4h;
With Fe/Pd metal modified with hydrogen and nitrogen type cation exchange resin at 100℃; under 22502.3 Torr; for 500h; Reagent/catalyst;
With sulfuric acid at 100℃; under 5148.6 - 25742.8 Torr; und Destillation im Butylenstrom unter Atmosphaerendruck bei ca. 85grad;

: 64-19-7
acetic acid

: 78-92-2, 15892-23-6
iso-butanol

: 105-46-4
sec-Butyl acetate

Conditions

Conditions	Yield
With Rhizomucor miehei lipase In n-heptane at 40℃; for 24h; Enzymatic reaction;	95.6%
With yttrium iron garnet In neat (no solvent) at 80℃; for 0.25h; Green chemistry;	94%
With cobalt(II) chloride at 60℃; for 18h;	89%

: 93-92-5, 50373-55-2
1-phenylethyl acetate

: 78-92-2, 15892-23-6
iso-butanol

A: 105-46-4
sec-Butyl acetate

B: 1517-69-7
(R)-1-phenylethanol

C: 16197-93-6
(S)-1-phenylethyl acetate

D: 16197-92-5
(R)-1-phenethyl acetate

Conditions

Conditions	Yield
With Candida antarctica lipase immobilized on acrylic resine In di-isopropyl ether at 40℃; for 24h; Solvent; Enzymatic reaction; enantioselective reaction;	A n/a B n/a C n/a D n/a

...Expand

: 107-01-7
butene-2

: 64-19-7
acetic acid

: 105-46-4
sec-Butyl acetate

Conditions

Conditions	Yield
cation-exchanger at 90℃; for 1.5h; drying by azeotropic distillation, industrial production;	100%
With sulfuric acid at 100℃; under 5148.6 - 25742.8 Torr; und Destillation im Butylenstrom unter Atmosphaerendruck bei ca. 85grad;
With boron trifluoride diethyl etherate at 97℃;
With zinc(II) chloride at 100℃;
With sulfuric acid at 100℃; under 5148.6 - 25742.8 Torr; und Destillation im Butylenstrom unter Atmosphaerendruck bei ca. 85grad;

: 565-61-7, 55156-16-6
3-methyl-pentan-2-one

: 105-46-4
sec-Butyl acetate

Conditions

Conditions	Yield
With 3-chloro-benzenecarboperoxoic acid In chloroform at 49.7℃; under 750.06 Torr; Kinetics; Thermodynamic data; Further Variations:; Pressures; Temperatures; Baeyer-Villiger oxidation;	58%
With hexagonal mesoporous silica supported peroxycarboxylic acid In hexane at 20℃; for 4h; Oxidation; Bayer-Villiger reaction;	68 % Chromat.
With Sn-palygorskite; dihydrogen peroxide In 1,4-dioxane at 90℃; for 24h; Baeyer-Villiger oxidation;
With dihydrogen peroxide; tin; magnesium silicate aluminate In 1,4-dioxane at 90℃; for 24h; Bayer-Villiger oxidation;
With glucose dehydrogenase; D-glucose; potassium chloride; NADPH In aq. buffer at 30℃; pH=8.5; Baeyer-Villiger Ketone Oxidation; Enzymatic reaction; regioselective reaction;

: 78-86-4, 53178-20-4
s-butyl chloride

: 143314-17-4
1-ethyl-3-methylimidazolium acetate

A: 105-46-4
sec-Butyl acetate

B: 65039-09-0
1-ethyl-3-methyl-1H-imidazol-3-ium chloride

Conditions

Conditions	Yield
at 80℃; for 16h; Inert atmosphere;	A 82% B n/a

...Expand

: 78-76-2, 5787-31-5
s-butyl bromide

: 143314-17-4
1-ethyl-3-methylimidazolium acetate

A: 105-46-4
sec-Butyl acetate

B: 65039-08-9
3-ethyl-1-methyl-1H-imidazol-3-ium bromide

Conditions

Conditions	Yield
at 20℃; for 16h; Inert atmosphere;	A 83% B n/a

...Expand

: 849585-22-4
LACTIC ACID

: 78-92-2, 15892-23-6
iso-butanol

A: 5314-41-0
acetaldehyde di-isobutyl acetal

B: 105-46-4
sec-Butyl acetate

C: 147506-78-3
sec-butyl pyruvate

Conditions

Conditions	Yield
With H6[PV3Mo9O40] at 120℃; under 7500.75 Torr; for 2h;

...Expand

: 6795-87-5
2-butyl methyl ether

: 557-99-3
acetyl fluoride

A: 590-18-1
(Z)-2-Butene

B: 624-64-6
trans-2-Butene

C: 105-46-4
sec-Butyl acetate

D: 359-01-3
2-fluorobutane

Conditions

Conditions	Yield
With N-iodo-succinimide In chloroform at 0 - 20℃; for 9h;

...Expand

: 6795-87-5
2-butyl methyl ether

: 557-99-3
acetyl fluoride

A: 106-98-9
1-butylene

B: 590-18-1
(Z)-2-Butene

C: 624-64-6
trans-2-Butene

D: 105-46-4
sec-Butyl acetate

E: 359-01-3
2-fluorobutane

Conditions

Conditions	Yield
With N-Bromosuccinimide In chloroform at 0 - 20℃; for 10h; Solvent; Reagent/catalyst; Temperature;

...Expand

: 2679-87-0
butan-2-yl ethyl ester

: 557-99-3
acetyl fluoride

A: 106-98-9
1-butylene

B: 590-18-1
(Z)-2-Butene

C: 624-64-6
trans-2-Butene

D: 105-46-4
sec-Butyl acetate

E: 359-01-3
2-fluorobutane

Conditions

Conditions	Yield
With N-Bromosuccinimide In dichloromethane at 0 - 20℃; for 9h;

...Expand

: 6795-87-5
2-butyl methyl ether

: 557-99-3
acetyl fluoride

A: 624-64-6
trans-2-Butene

B: 105-46-4
sec-Butyl acetate

C: 359-01-3
2-fluorobutane

Conditions

Conditions	Yield
With aluminum (III) chloride at 0 - 20℃; for 7h; Inert atmosphere;

...Expand

: 75-36-5
acetyl chloride

: 78-92-2, 15892-23-6
iso-butanol

: 105-46-4
sec-Butyl acetate

Conditions

Conditions	Yield
With 1,4-diaza-bicyclo[2.2.2]octane for 0.0833333h;	95%
With zinc(II) oxide at 20℃; for 0.5h;	91%
With zinc(II) oxide at 20℃; for 0.5h;	80%

: 79-20-9
acetic acid methyl ester

: 78-92-2, 15892-23-6
iso-butanol

: 105-46-4
sec-Butyl acetate

Conditions

Conditions	Yield
With N,N'-biscyclohexyl-imidazol-2-ylidene; 4 A molecular sieve In tetrahydrofuran at 20℃; for 1h;	92 % Chromat.

: 127-09-3
sodium acetate

: 78-76-2, 5787-31-5
s-butyl bromide

: 105-46-4
sec-Butyl acetate

Conditions

Conditions	Yield
With polyethylene glycol 400 at 65 - 70℃; for 5h;	68%

: 557-34-6
zinc diacetate

: 78-76-2, 5787-31-5
s-butyl bromide

: 105-46-4
sec-Butyl acetate

Conditions

Conditions	Yield
In benzene at 80℃; for 40h;	36%

: 106-98-9
1-butylene

: 107-01-7
butene-2

: 64-19-7
acetic acid

: 105-46-4
sec-Butyl acetate

Conditions

Conditions	Yield
With sulfuric acid at 100℃; under 5148.6 - 25742.8 Torr; und Destillation im Butylenstrom unter Atmosphaerendruck bei ca. 85grad;
With sulfuric acid at 100℃; under 5148.6 - 25742.8 Torr; und Destillation im Butylenstrom unter Atmosphaerendruck bei ca. 85grad;

...Expand

: 565-61-7, 55156-16-6
3-methyl-pentan-2-one

A: 868-57-5
methyl 2-methylbutanoate

B: 105-46-4
sec-Butyl acetate

Conditions

Conditions	Yield
With dihydrogen peroxide; toluene-4-sulfonic acid In methanol; water at 80℃; for 6h; Reagent/catalyst; Solvent; Baeyer-Villiger Ketone Oxidation;

: 141-78-6
ethyl acetate

: 78-92-2, 15892-23-6
iso-butanol

: 105-46-4
sec-Butyl acetate

Conditions

Conditions	Yield
K2CO3 + 5percent Carbowax 6000 at 170℃;	2 % Chromat.

: 108-22-5
Isopropenyl acetate

: 75917-32-7
methylazodiphenylmethanol

: 105-46-4
sec-Butyl acetate

Conditions

Conditions	Yield
In benzene at 35 - 50℃; for 16h;	13%

: 758-12-3
deuteroacetic acid

: 90886-05-8
C31H30N(1+)*BF4(1-)

A: 540-88-5
acetic acid tert-butyl ester

B: 105-46-4
sec-Butyl acetate

C: 110-19-0
2-methylpropyl acetate

D: 115-11-7
isobutene

Conditions

Conditions	Yield
at 150℃; Yield given. Further byproducts given. Yields of byproduct given;

...Expand

: 1186-52-3
tetradeuterioacetic acid

: 90886-05-8
C31H30N(1+)*BF4(1-)

A: 540-88-5
acetic acid tert-butyl ester

B: 105-46-4
sec-Butyl acetate

C: 110-19-0
2-methylpropyl acetate

D: 115-11-7
isobutene

Conditions

Conditions	Yield
at 150℃; Yield given. Further byproducts given. Yields of byproduct given;

...Expand

: 64-19-7
acetic acid

: 90886-05-8
C31H30N(1+)*BF4(1-)

A: 107-39-1
2,4,4-trimethyl-1-pentene

B: 540-88-5
acetic acid tert-butyl ester

C: 105-46-4
sec-Butyl acetate

D: 115-11-7
isobutene

Conditions

Conditions	Yield
at 150℃; Yield given. Further byproducts given. Yields of byproduct given;

...Expand

: 64-19-7
acetic acid

: 90886-05-8
C31H30N(1+)*BF4(1-)

A: 540-88-5
acetic acid tert-butyl ester

B: 105-46-4
sec-Butyl acetate

C: 110-19-0
2-methylpropyl acetate

D: 115-11-7
isobutene

Conditions

Conditions	Yield
at 150℃; Yield given. Further byproducts given. Yields of byproduct given;

...Expand

: 142-96-1
dibutyl ether

: 108-24-7
acetic anhydride

: 64-19-7
acetic acid

A: 105-46-4
sec-Butyl acetate

B: 123-86-4
acetic acid butyl ester

Conditions

Conditions	Yield
With proton-exchanged montmorillonite at 100℃; for 12h;	A 11% B 16%

...Expand

: 111-55-7
ethylene glycol diacetate

: 78-92-2, 15892-23-6
iso-butanol

: 105-46-4
sec-Butyl acetate

Conditions

Conditions	Yield
With hydrogenchloride at 150℃;

: 558-37-2
tert-butylethylene

: 83810-21-3
acide acetylsulfoacetique

A: 105-46-4
sec-Butyl acetate

B: 20859-11-4
(3E)-5,5-dimethylhex-3-en-2-one

Conditions

Conditions	Yield
In acetic anhydride at 0 - 20℃; for 24h; Yield given. Yields of byproduct given;

...Expand

: 78-92-2, 15892-23-6
iso-butanol

A: 105-46-4
sec-Butyl acetate

B: 78-93-3
butanone

C: 71-43-2
benzene

Conditions

Conditions	Yield
With triphenylbismuth(V) diacetate at 100℃; for 47h; Yield given. Yields of byproduct given;

...Expand

: 594-11-6
methylcyclopropane

: 64-19-7
acetic acid

A: 106-98-9
1-butylene

B: 107-01-7
butene-2

C: 105-46-4
sec-Butyl acetate

Conditions

Conditions	Yield
toluene-4-sulfonic acid at 130.8℃; Kinetics; Thermodynamic data; Product distribution; ΔH(excit.), ΔS(excit.);	A 22 % Spectr. B 11 % Spectr. C 67 % Spectr.

...Expand

: 105-46-4
sec-Butyl acetate

: 78-92-2, 15892-23-6
iso-butanol

Conditions

Conditions	Yield
With water; sulfocation-exchanger at 100℃; for 2h; educt was recycled, industrial production;	100%
With Pseudomonas cepacia lipase; hexane In isopropyl alcohol at 27℃; pH=7; Reagent/catalyst;
With hydrogen at 250℃; under 22502.3 Torr;
With hydrogen In pentane at 230℃; under 45004.5 Torr; for 10h; Pressure;
With hydrogen; copper(II) oxide under 45004.5 Torr; for 8h; Pressure;

: 105-46-4
sec-Butyl acetate

: 71-36-3
butan-1-ol

A: 123-86-4
acetic acid butyl ester

B: 78-92-2, 15892-23-6
iso-butanol

Conditions

Conditions	Yield
With water; sodium butanolate at 30℃; for 0.0833333h; carried out in a reaction-distillation unit, industrial preparation;	A n/a B 100%

...Expand

: 105-46-4
sec-Butyl acetate

: 2679-87-0
butan-2-yl ethyl ester

Conditions

Conditions	Yield
With hydrogenchloride; trichlorosilane at 70℃; Irradiation;	99%

: 105-46-4
sec-Butyl acetate

A: 14898-79-4
(2R)-butan-2-ol

B: 66610-38-6
(S)‐sec‐butyl acetate

Conditions

Conditions	Yield
With recombinant deep‐sea microbial esterase PHE21 In aq. phosphate buffer at 35℃; for 3h; pH=8.0; Catalytic behavior; Concentration; Time; Resolution of racemate; Green chemistry; Enzymatic reaction; enantioselective reaction;	A n/a B 83%

: 105-46-4
sec-Butyl acetate

A: 106-98-9
1-butylene

B: 590-18-1
(Z)-2-Butene

C: 624-64-6
trans-2-Butene

Conditions

Conditions	Yield
Thermodynamic data; Irradiation; Arrhenius parameters;	A 53% B 19% C 28%
at 450℃; beim Leiten ueber Glas oder Quarz;
With hydrogen pretreated silica Product distribution; different silicas; different temperatures; pyrolysis of 1,1,1-trideuterio-2-butyl acetate or erythro-2-butyl-3-d1 acetate; kinetic isotope effects;
γ-Al2O3 In neat (no solvent) at 190℃; Product distribution; further catalysts; further temperatures;

...Expand

: 105-46-4
sec-Butyl acetate

: 104-15-4
toluene-4-sulfonic acid

A: 715-11-7
2-tosyloxybutane

B: 64-19-7
acetic acid

Conditions

Conditions	Yield
In 1,2-dichloro-ethane at 40℃; for 72h; Product distribution; investigate effect of molar ratio;	A 46% B n/a
In 1,2-dichloro-ethane at 40℃; for 72h;	A 46% B n/a

...Expand

: 105-46-4
sec-Butyl acetate

: 78-76-2, 5787-31-5
s-butyl bromide

Conditions

Conditions	Yield
With hydrogen bromide; phosphorus tribromide at 100℃;	25%

: 105-46-4
sec-Butyl acetate

: 106-98-9
1-butylene

Conditions

Conditions	Yield
With nitrogen at 460 - 473℃; ueber Glaswolle;

: 105-46-4
sec-Butyl acetate

A: 13422-61-2
chloro-1 acetoxy-2 butane

B: 760-86-1
acetic acid-(2-chloro-1-methyl-propyl ester)

Conditions

Conditions	Yield
With chlorine in der Dampfphase unter Belichtung <λ: 350-400 nm>;

: 105-46-4
sec-Butyl acetate

: 1873-25-2
1-chloro-butan-2-ol

Conditions

Conditions	Yield
With chlorine bei der Verseifung der entstandenen Ester mit Schwefelsaeure bzw. verd. NaOH;

: 105-46-4
sec-Butyl acetate

: 28078-59-3
bis(acetylchloroboryl)oxide

Conditions

Conditions	Yield
With boron trichloride

: 105-46-4
sec-Butyl acetate

A: 106-98-9
1-butylene

B: 64-19-7
acetic acid

Conditions

Conditions	Yield
at 500℃; beim Leiten durch ein Quarzrohr;

DL-sec-Butylacetate Consensus Reports

Reported in EPA TSCA Inventory.

DL-sec-Butylacetate Standards and Recommendations

OSHA PEL: TWA 200 ppm
ACGIH TLV: TWA 200 ppm
DFG MAK: 100 ppm (480 mg/m³)
DOT Classification: 3; Label: Flammable Liquid

DL-sec-Butylacetate Analytical Methods

For occupational chemical analysis use NIOSH: Esters I, 1450.

DL-sec-Butylacetate Specification

The DL-sec-Butylacetate is an organic compound with the formula C₆H₁₂O₂. The IUPAC name of this chemical is butan-2-yl acetate. With the CAS registry number 105-46-4, it is also named as acetic acid, 1-methylpropyl ester. The product's categories are Acetics Acid and Esters; C6 to C7; Carbonyl Compounds; Esters. Besides, it is clear colorless to slightly yellowish liquid, which should be stored in a cool and well-ventilated place. DL-sec-Butylacetate is a solvent commonly used as a solvent in lacquers and enamels, where it is used in the production of acyclic polymers, vinyl resins, and nitrocellulose. It is a clear flammable liquid with a sweet smell.

Physical properties about DL-sec-Butylacetate are: (1)ACD/LogP: 1.59; (2)ACD/LogD (pH 5.5): 1.59; (3)ACD/LogD (pH 7.4): 1.59; (4)ACD/BCF (pH 5.5): 9.47; (5)ACD/BCF (pH 7.4): 9.47; (6)ACD/KOC (pH 5.5): 173.93; (7)ACD/KOC (pH 7.4): 173.93; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 26.3 Å²; (11)Index of Refraction: 1.395; (12)Molar Refractivity: 31.57 cm³; (13)Molar Volume: 131.4 cm³; (14)Polarizability: 12.51×10^-24cm³; (15)Surface Tension: 24.6 dyne/cm; (16)Density: 0.883 g/cm³; (17)Flash Point: 16.1 °C; (18)Enthalpy of Vaporization: 35.11 kJ/mol; (19)Boiling Point: 112.6 °C at 760 mmHg; (20)Vapour Pressure: 21.6 mmHg at 25°C.

Preparation: this chemical can be prepared by but-2-ene and acetic acid. This reaction will need reagent ZnCl₂. The reaction temperature is 100 °C. The yield is about 78%.

Uses of DL-sec-Butylacetate: it can be used to produce 2-ethoxy-butane at temperature of 70 °C. It will need reagent trichlorosilane, hydrogen chloride. The yield is about 99%.

When you are using this chemical, please be cautious about it as the following:
It is highly flammable and repeated exposure may cause skin dryness or cracking. Please keep away from sources of ignition - No smoking and take precautionary measures against static discharges. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection, avoid contact with eyes and do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)CC)C
(2)InChI: InChI=1/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3
(3)InChIKey: DCKVNWZUADLDEH-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3
(5)Std. InChIKey: DCKVNWZUADLDEH-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LCLo	inhalation	24000ppm/4H (24000ppm)		National Technical Information Service. Vol. OTS0556683,
rat	LD50	oral	3200mg/kg (3200mg/kg)		National Technical Information Service. Vol. OTS0556683,

Product Name

DL-sec-Butyl acetate

Synthetic route

DL-sec-Butylacetate Consensus Reports

DL-sec-Butylacetate Standards and Recommendations

DL-sec-Butylacetate Analytical Methods

DL-sec-Butylacetate Specification

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