| 2D: |  |
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| 3D: | |
| CAS Number: | 123-42-2 |
| ECHA EC Number: | 204-626-7 |
| FDA UNII: | Q7WP157PTD |
| Category: | indirect food additives: adhesives and components of coatings |
| IUPAC Name: | diacetone alcohol |
| InChI : | InChI=1/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3 |
| Std.InChI: | InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3 |
| InChIKey : | SWXVUIWOUIDPGS-UHFFFAOYAN |
| Std.InChIKey: | SWXVUIWOUIDPGS-UHFFFAOYSA-N |
| SMILES : | CC(=O)CC(C)(C)O |
| MDL: | MFCD00004471 |
| Molar Refractivity : | 31.37 ± 0.3 cm3 (est) |
| Parachor : | 287.7 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.426 ± 0.02 (est) |
| Surface Tension : | 30.6 ± 3.0 dyne/cm (est) |
| Density : | 0.950 ± 0.06 g/cm3 (est) |
| Polarizability : | 12.43 ± 0.5 10-24cm3 (est) |
| Google Scholar: | Search |
| Google Books: | Search |
| Google Scholar: with word "volatile" | Search |
| Google Scholar: with word "flavor" | Search |
| Google Scholar: with word "odor" | Search |
| Google Patents: | Search |
| US Patents: | Search |
| EU Patents: | Search |
| Pubchem Patents: | Search |
| PubMed: | Search |
| NCBI: | Search |
| DG SANTE Food Flavourings: | 07.165 4-hydroxy-4-methylpentan-2-one |
| FDA Mainterm (IAUFC): | 123-42-2 ; DIACETONE ALCOHOL |
| FDA Regulation: | |
| FDA PART 175 -- INDIRECT FOOD ADDITIVES: ADHESIVES AND COMPONENTS OF COATINGS Subpart B--Substances for Use Only as Components of Adhesives Sec. 175.105 Adhesives. | |
| Appearance: | colorless clear liquid (est) |
| Assay: | 95.00 to 100.00 |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.92900 to 0.93500 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.730 to 7.780 |
| Refractive Index: | 1.41800 to 1.42400 @ 20.00 °C. |
| Boiling Point: | 164.00 to 166.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 1.710000 mmHg @ 25.00 °C. |
| Vapor Density: | 4.0 ( Air = 1 ) |
| Flash Point: | 143.00 °F. TCC ( 61.67 °C. ) |
| logP (o/w): | 0.026 (est) |
| Soluble in: | |
| alcohol | |
| water, 6.512e+005 mg/L @ 25 °C (est) | |
| water, 1.00E+06 mg/L @ 25 °C (exp) | |
| CosIng: | cosmetic data |
| Cosmetic Uses: | fragrance solvents |
| Arkema |
| Diacetone Alcohol Odor: characteristic Use: It can also be used for the treatment of textiles and leather, in chemical synthesis or as a cleaning solvent. |
| ECSA Chemicals |
| DIACETONE ALCOHOL RE-PURE, ML 1000 |
| ECSA TRADE THE MOST UPDATED FINANCIAL PUBLICATION ON THE WORLD OF CHEMISTRY |
| ECSA Chemicals |
| DIACETONE ALCOHOL |
| EMD Millipore |
| For experimental / research use only. |
| 4-Hydroxy-4-methyl-2-pentanone |
| Penta International |
| DIACETONE ALCOHOL |
| Santa Cruz Biotechnology |
| For experimental / research use only. |
| 4-Hydroxy-4-methyl-2-pentanone ≥98% |
| Shiva Chemicals and Pharmaceuticals |
| Diacetone Alcohol |
| Sigma-Aldrich: Aldrich |
| For experimental / research use only. |
| 4-Hydroxy-4-methyl-2-pentanone 99% |
| Silver Fern Chemical |
| Diacetone Alcohol Odor: characteristic Use: Diacetone alcohol is mainly used as a solvent in industrial and professional applications in coatings, cleaning, oil and gas filed drilling, lubricants, metal working fluids, polymer processing and water treatment. It is found in a number of consumer products such as adhesives, inks, paints, household cleaners and agrochemicals. The substance is also a chemical intermediate for the preparation of other compounds. |
| TCI AMERICA |
| For experimental / research use only. |
| Diacetone Alcohol >98.0%(GC) |
| Universal Preserv-A-Chem Inc. |
| DIACETONE ALCOHOL Odor: characteristic Use: It is used in cellulose ester lacquers, particularly of the brushing type, where it produces brilliant gloss and hard film and where its lack of odor is desirable. It is used in lacquer thinners, dopes, wood stains, wood preservatives and printing pastes; in coating compositions for paper and textiles; permanent markers; in making artificial silk and leather; in imitation gold leaf; in celluloid cements; as a preservative for animal tissue; in metal cleaning compounds; in the manufacture of photographic film; and in hydraulic brake fluids, where it is usually mixed with an equal volume of castor oil. |
| Wedor Corporation |
| DIACETONE ALCOHOL |
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
| R 36 - Irritating to eyes. S 02 - Keep out of the reach of children. S 25 - Avoid contact with eyes. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36/39 - Wear suitable clothing and eye/face protection. | |
| Hazards identification | |
| Classification of the substance or mixture | |
| GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) | |
| None found. | |
| GHS Label elements, including precautionary statements | |
| Pictogram | |
| Hazard statement(s) | |
| None found. | |
| Precautionary statement(s) | |
| None found. | |
| Oral/Parenteral Toxicity: | |
| gavage-rat LD50 [sex: M] 4920 mg/kg (Myers et al., 1977a) oral-rat LD50 4000 mg/kg (Smyth, 1946a) oral-mouse LD50 3950 mg/kg (Smyth, 1946a) intraperitoneal-mouse LD50 933 mg/kg Shell Chemical Company. Unpublished Report. Vol. -, Pg. 3, 1961. oral-mouse LD50 3950 mg/kg Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 45, Pg. 669, 1956. intramuscular-rabbit LDLo 2792 mg/kg BEHAVIORAL: COMALUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION Journal of Pharmacology and Experimental Therapeutics. Vol. 33, Pg. 175, 1928. intravenous-rabbit LDLo 2792 mg/kg LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION Journal of Pharmacology and Experimental Therapeutics. Vol. 33, Pg. 175, 1928. oral-rabbit LDLo 4653 mg/kg LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION Journal of Pharmacology and Experimental Therapeutics. Vol. 33, Pg. 175, 1928. oral-rat LD50 2520 mg/kg LIVER: OTHER CHANGESBEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLDBEHAVIORAL: TREMOR National Technical Information Service. Vol. OTS0557732 intravenous-rat LDLo 3024 mg/kg BEHAVIORAL: COMABEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Journal of Pharmacology and Experimental Therapeutics. Vol. 33, Pg. 175, 1928. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 13500 mg/kg Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 21, 1974. | |
| Inhalation Toxicity: | |
| inhalation-human TCLo 100 ppm SENSE ORGANS AND SPECIAL SENSES: OTHER: EYEBEHAVIORAL: HEADACHEGASTROINTESTINAL: NAUSEA OR VOMITING Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 21, 1974. inhalation-human TCLo 400 ppm LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 21, 1974. inhalation-rat LCLo 1000 ppm/4H National Technical Information Service. Vol. OTS0557741 | |
| Category: | |||
| indirect food additives: adhesives and components of coatings | |||
| Recommendation for diacetone alcohol usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.085 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 1600 (μg/person/day) | ||
| Threshold of Concern: | 1800 (μg/person/day) | ||
| Structure Class: | I | ||
| Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i). | |||
| Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm. | |||
| average usage mg/kg | maximum usage mg/kg | ||
| Dairy products, excluding products of category 02.0 (01.0): | 3.00000 | 15.00000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | 2.00000 | 10.00000 | |
| Edible ices, including sherbet and sorbet (03.0): | 3.00000 | 15.00000 | |
| Processed fruit (04.1): | 2.00000 | 10.00000 | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | - | - | |
| Confectionery (05.0): | 4.00000 | 20.00000 | |
| Chewing gum (05.3): | - | - | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | 2.00000 | 10.00000 | |
| Bakery wares (07.0): | 5.00000 | 25.00000 | |
| Meat and meat products, including poultry and game (08.0): | 1.00000 | 5.00000 | |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | 1.00000 | 5.00000 | |
| Eggs and egg products (10.0): | - | - | |
| Sweeteners, including honey (11.0): | - | - | |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | 2.00000 | 10.00000 | |
| Foodstuffs intended for particular nutritional uses (13.0): | 3.00000 | 15.00000 | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 2.00000 | 10.00000 | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 4.00000 | 20.00000 | |
| Ready-to-eat savouries (15.0): | 5.00000 | 25.00000 | |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | 2.00000 | 10.00000 | |
| European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| European Food Safety Authority (EFSA) reference(s): |
| Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) related to Flavouring Group Evaluation 11 (FGE.11): Aliphatic dialcohols, diketones, and hydroxyketones from chemical group 10 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) View page or View pdf |
| Flavouring Group Evaluation 11, Revision 1 (FGE.11Rev1) - Aliphatic dialcohols, diketones, and hydroxyketones from chemical group 10 - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 11, Revision 2 (FGE.11Rev2): Aliphatic dialcohols, diketones, and hydroxyketones from chemical groups 8 and 10 View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 11, Revision 3 (FGE.11Rev3): Aliphatic dialcohols, diketones, and hydroxyketones from chemical groups 8 and 10 View page or View pdf |
| EPI System: View |
| NIOSH International Chemical Safety Cards:search |
| NIOSH Pocket Guide:search |
| Chemical Carcinogenesis Research Information System:Search |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):123-42-2 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :31256 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 1148 |
| WGK Germany:1 |
| 4-hydroxy-4-methylpentan-2-one |
| Chemidplus:0000123422 |
| EPA/NOAA CAMEO:hazardous materials |
| RTECS:123-42-2 |
| 4-hydroxy-4-methylpentan-2-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 123-42-2 |
| Pubchem (cid): | 31256 |
| Pubchem (sid): | 134974563 |
| Pherobase: | View |
| (IUPAC): | Atomic Weights of the Elements 2011 (pdf) |
| Videos: | The Periodic Table of Videos |
| tgsc: | Atomic Weights use for this web site |
| (IUPAC): | Periodic Table of the Elements |
| FDA Indirect Additives used in Food Contact Substances: | View |
| CHEBI: | View |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | HMDB31511 |
| FooDB: | FDB008104 |
| Export Tariff Code: | 2914.40.1000 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
| Formulations/Preparations: grade: technical; acetone-free; reagent. | |
| None Found |
| solvents |
| acetonyl dimethyl carbinol | |
| acetonyldimethylcarbinol | |
| diketone alcohol | |
| dimethyl acetonyl carbinol | |
| 4- | hydroxy-2-keto-4-methylpentane |
| 2- | hydroxy-2-methyl-4-pentanone |
| 3- | hydroxy-3-methyl-2-pentanone |
| 4- | hydroxy-4-methyl pentan-2-one |
| 4- | hydroxy-4-methyl-2-pentanone |
| 4- | hydroxy-4-methyl-pentan-2-one |
| 4- | hydroxy-4-methylpentan-2-one |
| 2- | methyl-2-pentanol-4-one |
| 4- | methyl-4-oxidanyl-pentan-2-one |
| 2- | pentanone, 4-hydroxy-4-methyl- |
| pyranton A | |
| tyranton |
| None found yet. Try the PubMed Search. |
