Phenylethyl propionate
-
Phenylethyl propionate
structure -
-
CAS No:
122-70-3
-
Formula:
C11H14O2
-
Chemical Name:
Phenylethyl propionate
-
Synonyms:
Propanoic acid,2-phenylethyl ester;Propionic acid,phenethyl ester;Benzylcarbinyl propionate;Phenethyl propionate;Phenylethyl propionate;Phenethyl alcohol propionate;2-Phenethyl propionate;2-Phenylethyl propionate;2-Phenylethyl propanoate;β-Phenylethyl propionate;Phenethyl propanoate;NSC 404457;EcoPCO ACU
- Categories:
-
CAS No:
Description
Solid|Colourless or yellowish slighty oily liquid; very sweet odour reminiscent of red rose with a fruity undertone
2-Phenylethyl propanoate is a member of benzenes.
Phenylethyl propionate Basic Attributes
178.23
178.23
203-013-1
9VFI60EUHW
404457
DTXSID6035156
Colorless liquid
2915509000
Characteristics
26.3
log Kow = 3.06 (est)
Solid
1.0101 g/cm3 @ Temp: 20 °C
<25 °C
238 °C
>230 °F
1.499
Miscible with alcohols and ether
Safe Storage of Pesticides. Always store pesticides in their original containers, complete with labels that list ingredients, directions for use, and first aid steps in case of accidental poisoning. Never store pesticides in cabinets with or near food, animal feed, or medical supplies. Do not store pesticides in places where flooding is possible or in places where they might spill or leak into wells, drains, ground water, or surface water.
0.051 mm Hg at 25 °C (est)
Flower fruit odor
Henry's Law constant = 2.5X10-5 atm-cu m/mole at 25 °C (est)
Hydroxyl radical reaction rate constant = 8.3X10-12 cu cm/molec-sec at 25 °C (est)
Safety Information
NONH for all modes of transport
2
36/38
26-36-24/25
AJ3255000
Xi
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.|Safe Disposal of Pesticides. The best way to dispose of small amounts of excess pesticides is to use them - apply them - according to the directions on the label. If you cannot use them, ask your neighbors whether they have a similar pest control problem and can use them. If all of the remaining pesticide cannot be properly used, check with your local solid waste management authority, environmental agency, or health department to find out whether your community has a household hazardous waste collection program or a similar program for getting rid of unwanted, leftover pesticides. These authorities can also inform you of any local requirements for pesticide waste disposal.|Safe Disposal of Pesticides. An empty pesticide container can be as hazardous as a full one because of residues left inside. Never reuse such a container. When empty, a pesticide container should be rinsed carefully three times and the rinsewater thoroughly drained back onto the sprayer or the container previously used to mix the pesticide. Use the rinsewater as a pesticide, following label directions. Replace the cap or closure securely. Dispose of the container according to label instructions. Do not puncture or burn a pressurized container like an aerosol - it could explode. Do cut or puncture other empty pesticide containers made of metal or plastic to prevent someone from reusing them. Wrap the empty container and put it in the trash after you have rinsed it.
If a spill occurs, clean it up promptly. Don't wash it away. Instead, sprinkle the spill with sawdust, vermiculite, or kitty litter. Sweep it into a plastic garbage bag, and dispose of it as directed on the pesticide product label.|After Applying a Pesticide, Indoors or Outdoors. To remove pesticide residues, use a bucket to rinse tools or equipment three times, including any containers or utensils that you used when mixing the pesticide. Then pour the rinsewater into the pesticide sprayer and reuse the solution by applying it according to the pesticide product label directions. After applying any pesticide wash your hands and any other parts of your body that may have come in contact with the pesticide..To prevent tracking pesticides inside, remove or rinse your boots or shoes before entering your home. Wash any clothes that have been exposed to a lot of pesticide separately from your regular wash.
Wear the items of protective clothing the label requires: for example, non-absorbent gloves (not leather or fabric), rubber footwear (not canvas or leather), a hat, goggles, or a dust-mist filter. If no specific clothing is listed, gloves, long-sleeved shirts and long pants, and closed shoes are recommended. You can buy protective clothing and equipment at hardware stores or building supply stores.|Indoor Applications. If the label directions permit, leave all windows open and fans operating after the application is completed. If the pesticide product is only effective in an unventilated (sealed) room or house, do not stay there. Put all pets outdoors, and take yourself any your family away from treated areas for at least the length of time prescribed on the label. Apply most surface sprays only to limited areas such as cracks; don't treat entire floors, walls, or ceilings. Don't let pesticides get on any surfaces that are used for food preparation. Wash any surfaces that may have pesticide residue before placing food on them.|Indoor Applications. When using total release foggers to control pests, use no more than the amount needed and to keep foggers away from ignition sources (ovens, stoves, air conditioners, space heaters, and water heaters, for example). Foggers should not be used in small, enclosed places such as closets and cabinets or under tables and counters.|Outdoor Applications. Never apply pesticides outdoors on a windy day (winds higher than 10 mph). Position yourself so that a light breeze does not blow pesticide spray or dust into your face.
Toxicity
LD50 Rabbit dermal >5 g/kg|LD50 Rat oral 4000 mg/kg
2-Phenethyl propionate's production and use as a flavor and fragrance ingredient(1) may result in its release to the environment through various waste streams(SRC). Its use as an insecticide(2) will result in its direct release to the environment.
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 476(SRC), determined from a structure estimation method(2), indicates that 2-phenethyl propionate is expected to have moderate mobility in soil(SRC). Volatilization of 2-phenethyl propionate from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 2.5X10-5 atm-cu m/mole(SRC), using a fragment constant estimation method(3). 2-Phenethyl propionate is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 0.051 mm Hg(SRC), determined from a fragment constant method(4). Biodegradation data for 2-phenethyl propionate were not available(SRC, 2006); however, biodegradation is expected to be an important environmental fate process because of the presence of an easily biodegraded ester functional group(5).|AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 476(SRC,2006), determined from a structure estimation method(2), indicates that 2-phenethyl propionate is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 2.5X10-5 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Volatilization half-lives for a model river and model lake are 7 and 82 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 46(SRC), from an estimated log Kow of 3.06(6) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is moderate(SRC). Biodegradation data for 2-phenethyl propionate were not available(SRC, 2006); however, biodegradation is expected to be an important environmental fate process because of the presence of an easily biodegraded ester functional group(8). Hydrolysis under alkaline conditions may be an important environmental fate process, given an estimated base-catalyzed hydrolysis half-life of 63 days at pH 8(9).|ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 2-phenethyl propionate, which has an estimated vapor pressure of 0.051 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), is expected to exist solely in the vapor-phase in the ambient atmosphere. Vapor-phase 2-phenethyl propionate is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals. The half-life for this reaction in air is estimated as 2 days(SRC), from its rate constant of 8.3X10-12 cu cm/molecule-sec at 25 °C(SRC), derived using a structure estimation method(3).
The rate constant for the vapor-phase reaction of 2-phenethyl propionate with photochemically-produced hydroxyl radicals has been estimated as 8.3X10-12 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 2 days at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). A base-catalyzed second-order hydrolysis rate constant of 0.13 L/mole-sec(SRC) was estimated using a structure estimation method(2); this corresponds to half-lives of 63 days and 1.7 years at pH values of 8 and 7, respectively(2).
An estimated BCF of 46 was calculated for 2-phenethyl propionate(SRC), using an estimated log Kow of 3.06(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is moderate(SRC).
Using a structure estimation method based on molecular connectivity indices(1), the Koc for 2-phenethyl propionate can be estimated to be 476(SRC). According to a classification scheme(2), this estimated Koc value suggests that 2-phenethyl propionate is expected to have moderate mobility in soil(SRC).
The Henry's Law constant for 2-phenethyl propionate is estimated as 2.5X10-5 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 2-phenethyl propionate is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as approximately 7 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as approximately 82 days(SRC). 2-Phenethyl propionate is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 0.051 mm Hg(SRC), determined from a fragment constant method(3).
Occupational exposure to 2-phenethyl propionate may occur through dermal contact with this compound at workplaces where 2-phenethyl propionate is produced or used. 2-Phenethyl propionate may be added to flavor and fragrance products; therefore, the general population may be exposed via ingestion and dermal exposure. 2-Phenethyl propionate is an ingredient in several insecticide sprays available for home and garden use; therefore, the general population may also be exposed via inhalation and dermal routes through the use of these products. (SRC)
Drug Information
Basic treatment: Establish a patent airway. Suction if necessary. Watch for signs of respiratory insufficiency and assist respirations if necessary. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... . Monitor for shock and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with normal saline during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 ml/kg up to 200 ml of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool. Activated charcoal is not effective ... . Do not attempt to neutralize because of exothermic reaction. Cover skin burns with dry, sterile dressings after decontamination ... . /Organic acids and related compounds/|Advanced treatment: Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious, has severe pulmonary edema, or is in respiratory arrest. Early intubation, at the first sign of upper airway obstruction, may be necessary. Positive pressure ventilation techniques with a bag valve mask device may be beneficial. Monitor cardiac rhythm and treat arrhythmias as necessary ... . Start an IV with D5W /SRP: "To keep open", minimal flow rate/. Use lactated Ringer's if signs of hypovolemia are present. Watch for signs of fluid overload. Consider drug therapy for pulmonary edema ... . For hypotension with signs of hypovolemia, administer fluid cautiously. Consider vasopressors if patient is hypotensive with a normal fluid volume. Watch for signs of fluid overload ... . Use proparacaine hydrochloride to assist eye irrigation ... . /Organic acids and related compounds/
Phenylethyl propionate Use and Manufacturing
It is formed by direct esterification of phenethyl alcohol and propionic acid in the presence of concentrated sulfuric acid.
GB 2760-1996 stipulates the permitted food spices.
(1990) 10 thousand-500 thousand pounds
Propanoic acid, 2-phenylethyl ester: ACTIVE|EPA; Minimum risk pesticide.
Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index
Flavoring Agents
Computed Properties
Molecular Weight:178.23
XLogP3:2.8
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 Phenylethyl propionate
-
CN
8 YRS
Business licensed Certified factoryManufactory Supplier of Biochemicals Ingredients,Vitamin Amino Acid Ingredients,Cosmestic Ingredients,Pharma Chemicals,Organic Fine Chemicals,Food Nutrient Ingredients,Natural Plant Ingredients,APIS Intermidiates,Daily Chemicals,Agricultural Chemicals,Surfactant Chemicals,Ultraviolet Absorbents,Antioxidant Ingredients,Scientific Research Chemical,Flavors and Fragrances ChemicalsInquiryCAS No.: 122-70-3Grade: Food GradeContent: 99% -
CN
5 YRS
Business licensedTrader Supplier of Intermediates,Building blocks,API,Silicones,Peptides,Lab chemicals,Biochemicals,Pharmaceuticals,Screening Compounds,Food Additives -
CN
5 YRS
Business licensedTrader Supplier of PVC resin,pvc paste resin,melamine
Learn More Other Chemicals
-
ANDROST-4-EN-3-ONE, 17-beta-HYDROXY-17-METHYL- with TESTOSTERONE, PROPIONATE
72030-21-8
-
Phenylethyl β-D-glucopyranoside
18997-54-1
-
4-chloro-2-[3-(ethylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl propionate
442646-83-5
-
4-[(2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]-2-ethoxyphenyl propionate Formula
353781-25-6
-
4-[(2-{2-chloro-5-nitrophenyl}-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]phenyl propionate Formula
330473-13-7
-
4-(4-chlorophenyl)-5-[(6,7-dimethoxy-3,4-dihydro-1-isoquinolinyl)methylene]-4,5-dihydro-1,3,4-thiadiazol-2-yl propionate Formula
500264-54-0
-
4-({2-[(4-chlorophenyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene}methyl)phenyl propionate Structure
486443-00-9
-
[5-[(2-CHLOROBENZYL)SULFONYL]-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-4-YL]METHYL PROPIONATE Structure
955962-84-2
-
What is 2,4-dichloro-6-[3-(methylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl propionate
486992-51-2
-
What is Phenylethyl tiglate
55719-85-2