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4'-acetophenone Basic information Identification Description Regulatory Status Usage Natural occurrence Product Name: 4'-acetophenone Synonyms: 4'-acetophenone≥ 99% (GC);4'-acetophenone p-Acetanisole 4-acetophenone;Para l Acetophenone;ACETANISOLE 98+% FCC;4-acetophenone,>99%;Epenone;P- ACETOPLENONE;PARA-ACETONPHENONE CAS: 100-06-1 MF: C9H10O2 MW: 150.17 EINECS: 202-815-9 Product Categories: Azetidines;Acetophenones (Building Blocks for Liquid Crystals);FINE Chemical & INTERMEDIATES;Aromatic Acetophenones & Derivatives (substituted);Building Blocks for Liquid Crystals;Functional Materials;Acetophenone Series Mol File: 100-06-1.mol   4'-acetophenone Chemical Properties Melting point 36-38 °C (lit.) Boiling point 152-154 °C/26 mmHg (lit.) density 1.08 FEMA 2005 | ACETANISOLE refractive index 1.5470 (estimate) Fp >230 °F storage temp. Store below +30°C. solubility H2O: soluble2.474g/L at 20°C form Crystals or Crystalline Powder color White Water Solubility insoluble Sensitive Light Sensitive JECFA Number 810 BRN 742313 InChIKey NTPLXRHDUXRPNE-UHFFFAOYSA-N CAS DataBase Reference 100-06-1(CAS DataBase Reference) NIST Chemistry Reference Acetophenone, 4'--(100-06-1) EPA Substance Registry System 4'-acetophenone (100-06-1)   Safety Information Hazard Codes Xn Risk Statements 22-38-36/38-20/21/22 Safety Statements 37-37/39-26-36 WGK Germany 2 RTECS AM9240000 TSCA Yes HS Code 29145000 toxicity The acute oral LD50 value in rats was reported as 1.72 g/kg (1.47-1.97 g/kg) (Moreno, 1973). The acute dermal LD50 value in rabbits was reported as > 5 g/kg (Moreno, 1973). MSDS Information Provider Language 4'-acetophenone English SigmaAldrich English ACROS English ALFA English   4'-acetophenone Usage And Synthesis Identification CAS.No.: 100-06-1 FL.No.: 7.038 FEMA.No.: 2005 NAS.No.: 2005 CoE.No.: 570 EINECS.No.: 202-815-9 JECFA.No.: 810 　 　 Description Yellowish-white crystals with an odor similar to that of p-methylacetopheneone, suggestive of hawthorn and floral note of heliotrope, possessing a bitter and unpleasant taste. Useful in vanilla, nut, tobacco and butter flavors. Regulatory Status CoE: Approved. Bev.: 10 ppm; Food: 20 ppm FDA: 21 CFR 172.515 FDA (other): n/a JECFA: ADI: Acceptable. No safety concern at current levels of intake when used as a flavoring agent (2001). Usage Reported uses (ppm): (FEMA, 1994) Food Category Usual Max. Alcoholic.beverages 0.0001 0.0001 Baked.goods 1.5 2 Chewing.gum 110 110 Frozen.dairy 1 2 Gelatins,.puddings 0.2 0.2 Hard.candy 278.3 335 Meat.products 100 100 Nonalcoholic.beverages 7.8 150 Soft.candy 2.1 31 Natural occurrence Reported found in European cranberry (Vaccinium oxycoccus L.), guava fruit (Psidium guajava L.), Vitis labrusca L., tomato, anise (Pimpinella anisum L.), mentha oils, grilled and roasted beef, sherry, cloudberry (Rubus chamaemorus L.), salted and pickled plums, Illicium verum and black chokeberry (Aronia melanocarpa ell.). Chemical Properties WHITE CRYSTALS OR CRYSTALLINE POWDER Chemical Properties 4-acetophenone occurs in anise oil. It forms white crystals (mp 38°C) with a sweet odor, reminiscent of hawthorn. 4-acetophenone is prepared by Friedel–Crafts acetylation of anisole. A modern process uses ??-zeolites as Friedel–Crafts catalysts in combination with a continuous flow technology. 4-acetophenone is used in soap perfumes Chemical Properties Yellowish-white crystals with an odor similar to that of p-methylacetopheneone, suggestive of hawthorn and floral note of heliotrope, possessing a bitter and unpleasant taste. Useful in vanilla, nut, tobacco and butter flavors Occurrence Reported found in European cranberry (Vaccinium oxycoccus L.), guava fruit (Psidium guajava L.), Vitis labrusca L., tomato, anise (Pimpinella anisum L.), mentha oils, grilled and roasted beef, sherry, cloudberry (Rubus chamaemorus L.), salted and pickled plums, Illicium verum and black chokeberry (Aronia melanocarpa ell.). Uses 4'-acetophenone is a solid, pale yellow flavoring agent with a hawthornlike odor. It is soluble in most fixed oils and propylene glycol, and it is insoluble in glycerin and mineral oil. It is obtained by chemical synthesis. This flavoring substance or its adjuvant may be safely used in food in the minimum quantity required to produce its intended flavor. It can be used alone or in combination with other flavoring substances or adjuvants. It is also termed p-acetophenone. Uses Perfumery (for floral odors), flavoring. Definition ChEBI: A member of the class of acetophenones that is acetophenone substituted by a group at position 4. Preparation From anisole and acetyl chloride in the presence of aluminum chloride and carbon disulfide; from anisole and acetic acid in the presence of boron trifluoride. Taste threshold values Taste characteristics at 10 ppm: sweet, anisic, fruity, cherry with powdery vanilla nuances. Synthesis Reference(s) The Journal of Organic Chemistry, 46, p. 5414, 1981 DOI: 10.1021/jo00339a036 Synthetic Communications, 26, p. 291, 1996 DOI: 10.1080/00397919608003617 Tetrahedron Letters, 35, p. 9471, 1994 DOI: 10.1016/S0040-4039(00)78574-1 Safety Profile Moderately toxic by ingestion. Human systemic effects by inhalation: pulse rate increase without fall in blood pressure and blood pressure elevation. A skin irritant. Flammable liquid. When heated to decomposition it emits acrid smoke and irritating fumes. See also KETONES. Purification Methods Crystallise the ketone from diethyl r/pet r. [Beilstein 8 IV 340.]   4'-acetophenone Preparation Products And Raw materials Raw materials Aluminum chloride-->Acetyl chloride-->Ferric chloride-->Aluminium chloride hexahydrate-->Anisole-->Bentonite,calcium base Preparation Products 5-AMINO-3-(4-PHENYL)ISOXAZOLE 9&-->2-Bromo-4'-acetophenone-->4-(1,2,3-THIADIAZOL-4-YL)PHENOL-->4-(4-PHENYL)-1,2,3-THIADIAZOLE-->5-(4--PHENYL)-3H-THIENO[2,3-D]PYRIMIDIN-4-ONE-->3-(4-PHENYL)-1H-PYRAZOLE-5-CARBOHYDRAZIDE-->3-(4-phenyl)-1H-pyrazole-5-carboxamide ,97%-->4-Nitroanisole-->ETHYL 2-AMINO-4-(4-PHENYL)-3-THIOPHENECARBOXYLATE-->5-(4-PHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID-->CHLOROTRIANISENE-->5-(4--PHENYL)-2H-PYRAZOLE-3-CARBOXYLIC ACID ETHYL ESTER-->4-phenylacetic acid