Butyl benzoate
-
Butyl benzoate
structure -
-
CAS No:
136-60-7
-
Formula:
C11H14O2
-
Chemical Name:
Butyl benzoate
-
Synonyms:
Benzoic acid,butyl ester;Butyl benzoate;n-Butyl benzoate;Chemcryl C 101N;IP Carrier N 20;Benzoic acid n-butyl ester;NSC 8474
- Categories:
-
CAS No:
Description
Liquid
Liquid
Butyl benzoate is a benzoate ester obtained by condensation of benzoic acid and butanol. It is used as a perfume ingredient and as a solvent for cellulose ether, a dye carrier for textiles. It has a role as an antimicrobial food preservative, a fragrance and a plant metabolite.
Butyl benzoate Basic Attributes
178.23
178.23
1867073
205-252-7
1TGZ0D0O8I
8474
DTXSID8040694
THICK, OILY LIQUID|COLORLESS LIQUID
29163100
Characteristics
26.3
3.79
Clear yellow Oily Liquid
1.00 g/cm3 @ Temp: 20 °C
-22 °C
250 °C
223 °F
1.499
Water solubility of 59 mg/l.
room temp
0.01 mm Hg at 25 deg C.
6.15 (AIR= 1)
Oral-rat LD50: 735 mg/kg; Oral-Mouse LD50: 3450 mg/kg
In case of heat, open flames are flammable; thermal decomposition emits toxic and spicy irritating smoke
MILD ODOR
Henry's Law constant can be estimated to be 3.97X10-5 atm cu m/mole.
LESS THAN 0.01 MM HG @ 20 °C
Safety Information
NONH for all modes of transport
2
22-36/37/38
26-36
DG4925000
Xn,Xi
The warehouse is ventilated, low temperature and dry; stored separately from oxidants
Stable under normal temperatures and pressures.
P261-P305 + P351 + P338
H302-H315-H319-H335
Can react with oxidizing materials.
Butyl benzoate is an indirect food additive for use only as a component of adhesives.
|Warning|H302 (37.69%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 452 companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Low, when exposed to heat or flame.
Carbon dioxide, dry chemical, water mist, fog, spray.
| 1 - Materials that, under emergency conditions, can cause significant irritation.| 1 - Materials that must be preheated before ignition can occur. Materials require considerable preheating, under all ambient temperature conditions, before ignition and combustion can occur.| 0 - Materials that in themselves are normally stable, even under fire conditions.
Butyl benzoate was qualitatively detected in water samples collected from advanced waste treatment facilities in Lake Tahoe, CA (Oct 24, 1974), Orange County, CA (Jan-Feb, 1976), and Blue Plains, Washington DC (Sep 20, 1974)(1).
Toxicity
moderately toxic
LD50 Rat oral 5.14 g/kg
Butyl benzoate has been identified as a volatile component of dalieb fruit (edible fruit of a palm tree that grows along the Nile River)(1). Butyl benzoate has been identified as a volatile component of papaya fruit, babaco fruit and green peas(2-4).
Butyl benzoate is commonly used as a dye carrier during textile dyeing operations and is released in the wastewaters that result from dyeing operation(1-2).
TERRESTRIAL FATE: Biodegradation is expected to be the major degradation process in soil. Two biodegradation screening studies have found butyl benzoate to be readily biodegradable(1-2). A measured Koc value of 125(3) suggests that butyl benzoate will be mobile in soil. Its detection in environmental ground waters(4) indicates that it can leach(SRC).|AQUATIC FATE: Biodegradation is expected to be the major degradation process in natural water. Two biodegradation screening studies have found butyl benzoate to be readily biodegradable(1-2). Some volatilization may occur. The volatilization half-lives from a model environmental river (1 meter deep) and model pond have been estimated to be 33 hours and 20 days, respectively(3,4). Aquatic bioconcentration and adsorption to sediment are not expected to be important fate processes(SRC).|ATMOSPHERIC FATE: Based upon an extrapolated vapor pressure of 0.01 mm Hg at 25 °C(1), butyl benzoate is expected to exist almost entirely in the vapor-phase in the ambient atmosphere(2). It will degrade in an average ambient atmosphere by reaction with photochemically produced hydroxyl radicals (estimated half-life of about 3.25 days)(3,SRC).
The rate constant for the vapor-phase reaction of butyl benzoate with photochemically produced hydroxyl radicals has been estimated to be 4.94X10-12 cu cm/molecule-sec at 25 °C which corresponds to an atmospheric half-life of about 3.25 days at an atmospheric concn of 5X10+5 hydroxyl radicals per cu cm(1,SRC). The aqueous hydrolysis rate constant has been estimated to be 0.03204 L/mole-sec at 25 °C(4) which corresponds to aqueous hydrolysis half-lives of 6.9 yrs, 250 days and 25 days at pH 7, 8 and 9, respectively(2,SRC).
Based upon a reported water solubility of 59 mg/L(1), the BCF for butyl benzoate can be estimated to be 62 from a recommended regression-derived equation(2,SRC). This BCF value suggests that bioconcentration in aquatic organisms is not important(SRC).
125.89 L/kg|A Koc of 125 was experimentally determined for butyl benzoate(1); this Koc value indicates high soil mobility(2).
Based upon a water solubility of 59 mg/L(1) and an extrapolated vapor pressure of 0.01 mm Hg at 25 °C(2), the Henry's Law constant for butyl benzoate can be estimated to be 3.97X10-5 atm cu m/mole; a Henry's Law constant of this magnitude indicates that volatilization from environmental waters is possible, but should not be rapid(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep flowing 1 m/sec with a wind velocity of 3 m/sec) can be estimated to be about 33 hours(3,SRC). Volatilization half-life from an model environmental pond (2 meters deep) can be estimated to be about 20 days(4,SRC).
DRINKING WATER: Butyl benzoate was qualitatively detected in drinking water samples collected from treatment facilities in Miami, FL (Feb 2, 1976), New Orleans, LA (Jan 14, 1976), and Philadelphia, PA (Feb 10, 1976)(1).|SURFACE WATER: A butyl benzoate conc of 0.5 ppb was detected in water samples collected from the Merrimack River (MA) between April 1972 and Jan 1973(1); the source of the compound was thought to be textile and dye facilities located on the river(1).|GROUNDWATER: A maximum butyl benzoate conc of 3 ug/L was detected during groundwater monitoring studies conducted in the Netherlands (specific sites and dates not reported)(1).
Butyl benzoate has been identified as a volatile component of dalieb fruit (edible fruit of a palm tree that grows along the Nile River)(1). Butyl benzoate has been identified as a volatile component of papaya fruit, babaco fruit and green peas(2-4). It has been identified in molasses aroma(5).
Butyl benzoate occurs naturally as a volatile component of various fruits and vegetables(1-4); therefore, the general population is exposed through oral consumption. Residual amounts of butyl benzoate have been detected on cloth commercially dyed using butyl benzoate as a dye carrier(5); therefore, dermal exposure will be possible. Occupational exposure to butyl benzoate may occur through dermal contact and inhalation of vapor(SRC).|THERE ARE NO REPORTS OF ANY INJURY FROM ITS INDUSTRIAL USE. /BENZOIC ACID ESTERS/|NIOSH (NOES Survey 1981-1983) has statistically estimated that 16,661 workers are potentially exposed to butyl benzoate in the USA(1). NIOSH (NOHS Survey 1972-1974) has statistically estimated that 3,196 workers are potentially exposed to butyl benzoate in the USA(2).
Drug Information
Benzoic acid and its derivatives, used as preservatives in food, have been associated with urticaria. /Benzoic acid and its derivatives; from table/
Butyl benzoate Use and Manufacturing
Derived by esterification of benzoic acid and butanol. The benzoic acid, butanol, sulfuric acid and carbon tetrachloride are heated and refluxed together for 8 hours, after removing the quantitative water, the excess butanol is removed under reduced pressure, then washed to neutrality, dried and then distilled under reduced pressure to obtain the finished product.
Solvents of cellulose esters. Plasticizer. spices.
Finishing agents
Plastic and rubber products not covered elsewhere
100,000 - 500,000 lb|(1972) 2.53X10+9 GRAMS|(1975) 1.4X10+9 GRAMS
GRADES: TECHNICAL.|It shows a purity of not less than 98%.
Plastics product manufacturing|Benzoic acid, butyl ester: ACTIVE|A GOOD SOLVENT FOR ESTER GUM, COPAL ESTER, CUMARONE, BUT A POOR SOLVENT FOR CELLULOSE NITRATE & ACETATE, SHELLAC & COPALS, & NOT FOR GLYCERYL PHTHALATE RESINS.
Analyzed by gas-liquid chromatography with flame ionization detection.
Food additives -> Flavoring Agents|Cosmetics -> Preservative
Flavoring Agents
Computed Properties
Molecular Weight:178.23
XLogP3:3.8
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:5
Exact Mass:178.099379685
Monoisotopic Mass:178.099379685
Topological Polar Surface Area:26.3
Heavy Atom Count:13
Complexity:148
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
Recommended Suppliers of Butyl benzoate
-
IN
6 YRS
Business licensedTrader Supplier of Tartaric acidInquiryCAS No.: 136-60-7Grade: Industrial GradeContent: 99% -
CN
3 YRS
Business licensedTrader Supplier of api,Intermediates,Organic Chemistry,Inorganic Chemistry,Daily Chemicals,Cosmetic Raw Materals,CATALYST AND AUXILIARY,FLAVORS AND FRAGRANCES,Chemical Pesticides,ADDITIVEInquiryUnit Price: $1 /KG EXWCAS No.: 136-60-7Grade: pharmaceutical gradeContent: 99% -
CN
2 YRS
Business licensedTrader Supplier of API,Antibiotics,Anti cancer categoryInquiryUnit Price: $1 /KG EXWCAS No.: 136-60-7Grade: pharmaceutical gradeContent: 99%
Learn More Other Chemicals
-
2,6-dibromo-4-cyanophenyl benzoate
1690-00-2
-
(4,5-dibenzoyloxy-2-methoxy-oxan-3-yl) benzoate
88165-09-7
-
2-Butyloctyl benzoate
188038-97-3
-
butyl 3,5-dihydroxybenzoate;hydrate Formula
37622-59-6
-
[4-[(4-ethylphenyl)diazenyl]-N-methylanilino] benzoate Formula
55398-26-0
-
[N-methyl-4-[(4-methylphenyl)diazenyl]anilino] benzoate Formula
55398-25-9
-
(3-fluoro-2,2-dimethoxypropyl) benzoate Structure
62522-69-4
-
3-(2-hexylpiperidin-1-yl)propyl benzoate Structure
63916-84-7
-
What is butyl 2,2-dichloro-2-phenoxyacetate
64047-35-4
-
What is 2-[2-(2-methylpiperidin-1-yl)ethoxy]ethyl benzoate
64050-31-3