Description References
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Phenylacetic acid

Description References
Phenylacetic acid Structure
Phenylacetic acid
  • CAS No.103-82-2
  • Chemical Name:Phenylacetic acid
  • CBNumber:CB9699850
  • Molecular Formula:C8H8O2
  • Formula Weight:136.15
  • MOL File:103-82-2.mol
Phenylacetic acid Property
  • Melting point 76-78 °C(lit.)
  • Boiling point 265 °C(lit.)
  • Density 1.081 g/mL at 25 °C(lit.)
  • vapor density ~4 (vs air)
  • vapor pressure 1 mm Hg ( 97 °C)
  • FEMA 2878 | PHENYLACETIC ACID
  • refractive index 1.5120 (estimate)
  • Flash point 132°C
  • storage temp. Store at RT.
  • solubility DMF: 1 mg/ml; PBS (pH 7.2): 10 mg/ml
  • form solid
  • pka 4.28(at 18℃)
  • Specific Gravity 1.081
  • color Leaflets on distillation in vac; plates, tablets from pet ether
  • Odor disagreeable odor of geranium
  • PH 3.7(1 mM solution);3.17(10 mM solution);2.66(100 mM solution)
  • biological source synthetic
  • Odor Type honey
  • Water Solubility 15 g/L (20 ºC)
  • Merck 14,7268
  • JECFA Number 1007
  • BRN 1099647
  • Dielectric constant 3.0（20℃）
  • Stability Stable. Incompatible with strong oxidizing agents.
  • LogP 0.811 at 25℃
  • Substances Added to Food (formerly EAFUS) PHENYLACETIC ACID
  • CAS DataBase Reference 103-82-2(CAS DataBase Reference)
  • EWG's Food Scores 1
  • FDA UNII ER5I1W795A
  • NIST Chemistry Reference Benzeneacetic acid(103-82-2)
  • EPA Substance Registry System Phenylacetic acid (103-82-2)
  • UNSPSC Code 85151701
  • NACRES NA.71
Safety
  • Hazard Codes  :Xi
  • Risk Statements  :36/37/38
  • Safety Statements  :26-36-37/39
  • RIDADR  :UN 3335
  • WGK Germany  :1
  • RTECS  :AJ2430000
  • F  :13
  • TSCA  :Yes
  • HS Code  :29163400
  • Hazardous Substances Data :103-82-2(Hazardous Substances Data)
  • Toxicity :LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
  • NFPA 704:
    1
    0
Hazard and Precautionary Statements (GHS)
  • Symbol(GHS)
  • Signal wordWarning
  • Hazard statements H319
  • Precautionary statements P305+P351+P338

Phenylacetic acid Chemical Properties,Usage,Production

  • Description Naturally occurring in various types of fruits and other plants, phenylacetic acid is a fragrant phenolic used as a perfume agent and food additive.  Its pharmaceutical uses include the treatment of hyperammonemia for patients with deficiencies related to the urea cycle, and as a side chain precursor in the production of penicillin G. It also plays a role in the production of Camylofin, Bendazol, and Triafungin.
    Because of its use in the production of phenylacetone (used to manufacture substituted amphetamines, including methamphetamine), it is a controlled substance.
  • References https://en.wikipedia.org/wiki/Phenylacetic_acid
    https://pubchem.ncbi.nlm.nih.gov/compound/phenylacetic_acid
    http://www.thegoodscentscompany.com/data/rw1009911.html
    https://www.drugbank.ca/drugs/DB09269
  • Chemical Properties white crystals with a honey-like odour
  • Chemical Properties Phenylacetic acid has a sweet, animal, honey-like odor in dilute solution. The odor is persistent and disagreeable in concentrated solution. It has a sweet, honey-like flavor at high levels. At low levels, it is a sweetener.
  • Chemical Properties Phenylacetic Acid occurs in Japanese peppermint oil, in neroli oil, and in traces in rose oils. It is a volatile aroma constituent of many foods (e.g., honey). It forms colorless crystals (mp 78°C) that have a honey odor.
    The common route to phenylacetic acid is conversion of benzyl chloride into benzyl cyanide by reaction with sodium cyanide, followed by hydrolysis. Because of its intense odor, phenylacetic acid is added to perfumes in small quantities for rounding off blossom odors. Addition to fruit aromas imparts a sweet honey note.
  • Occurrence Reported found among the constituents of a few essential oils: tobacco, Rosa centifolia, Bulgarian rose, orange flowers absolute, neroli and Mentha arvensis of Japanese origin; also reported present among the volatile constituents of cocoa. Also reported found in guava, papaya, raspberry, strawberry, cooked potato, tomato, peppermint oil, pepper, rye bread, cheddar cheese, Swiss cheese, Gruyere cheese, boiled mutton, beer, cognac, cider, sherry, grape wines, white wine, sake, cocoa, tea, honey soy protein, passion fruit, starfruit, mango, mushroom, malt, wort, roasted chicory root, naranjilla fruit, choke berry, sea buckthorn and Chinese quince.
  • Uses Phenylacetic Acid is used in the synthesis of Diclofenac (D436450) and its metabolite 4'-Hydroxydiclofenac (H825225), which is the principal human metabolite of Diclofenac.
  • Uses Phenylacetic acid?has strong fixative agent and can be directly used in low-or-middle-level soap, cosmetics essences. It is usually to confect the substitute for civetta with indole quinoline type and used in acacia, sweet-scented osmanthus, rose, hosta and other floral essences.
  • Uses Phenylacetic Acid is a flavoring agent that is crystalline (white, glis- tening), with unpleasant, persisting odor resembling geranium leaf and rose when diluted. it is soluble in most fixed oils and glycerin, slightly soluble in water, and insoluble in mineral oil. it is obtained by chemical synthesis. it is also termed a-toluic acid.
  • Definition ChEBI: A monocarboxylic acid that is toluene in which one of the hydrogens of the methyl group has been replaced by a carboxy group.
  • Preparation By the treatment of benzyl cyanide with dilute sulfuric acid and other processes.
  • Aroma threshold values Detection: 1 ppm
  • Taste threshold values Taste characteristics at 30 ppm: sweet, floral, chocolate, honey and tobacco.
  • Synthesis Reference(s) The Journal of Organic Chemistry, 20, p. 440, 1955 DOI: 10.1021/jo01122a005
    Tetrahedron Letters, 26, p. 2027, 1985 DOI: 10.1016/S0040-4039(00)94770-1
  • Flammability and Explosibility Non flammable
  • Safety Profile Moderately toxic by ingestion, subcutaneous, and intraperitoneal routes. An experimental teratogen. Combustible liquid. Used in production of drugs of abuse. When heated to decomposition it emits acrid smoke and irritating fumes
  • Metabolism Phenylacetic acid is conjugated in man and the chimpanzee, but probably in no other species, with glutamine. In most other animals, except the hen, it behaves like benzoic acid, forming glycine and glucuronic acid conjugates. In the hen, it conjugates with ornithine, forming phenacetornithuric acid. Phenacetylglutamine and its addition compound with urea were isolated from human urine alter the administration of phenylacetic acid (Williams, 1959).
  • Purification Methods Crystallise the acid from pet ether (b 40-60o), isopropyl alcohol, 50% aqueous EtOH or hot water (m 77.8-78.2o). Dry it in vacuo. It can be distilled under a vacuum. [Beilstein 9 II 294, 9 III 2169.]
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