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2,2,4-Trimethylpentan-1,3-diol
TRIMETHYL-1,3-PENTANEDIOL · TMPD GLYCOL · tmpd(alcohol) · UNII:WT1X081P0L · Trimethylpentanediol · 2,2,4-Trimethylpentandiol · 1,3-PENTANEDIOL,2,2,4-TRIME · 2,2,4-trimethyl-3-pentanediol
Identifikatoren & physikalische Daten
| CAS No. | 144-19-4 |
|---|---|
| Summenformel | C8H18O2 |
| Durchschnittliche Molmasse | 146,23 g/mol |
| Monoisotopische Masse | 146,13067981 g/mol |
| SMILES | CC(C)C(O)C(C)(C)CO |
| InChIKey | JCTXKRPTIMZBJT-UHFFFAOYSA-N |
| PubChem CID | 8946 |
| ChEMBL | CHEMBL3184961 |
| ChEBI | CHEBI:229396 |
| EC No. | 205-619-1 |
| DTXSID | DTXSID8027113 |
| Lokaler Name | 2,2,4-Trimethylpentan-1,3-diol |
Chemische & physikalische Eigenschaften
| XLogP | 1,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 40,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 97 |
| Dichte | 0.937 AT 15 °C/15 °C0,937 g/cm3 |
| Color/Form | (96% PURE) WHITE SOLIDPLATES FROM BENZENE |
| Löslichkeit | SOL IN HOT BENZENE(96% PURE) SOL IN ACETONESOL IN ALC, ETHERWater solubility= 19,000 mg/l at 25 °CChloroform, Methanol31.5g/L at 20℃ |
| Flammpunkt | 113 °C235 °F (113 °C) (OPEN CUP)>230 °F |
| Siedepunkt | 234 °C @ 737 MM HG232 °C (lit.) |
| Schmelzpunkt | 51-52 °C50-53 °C (lit.) |
| Dampfdruck | 0.01 [mmHg]0.314Pa at 20℃ |
| Brechungsindex | INDEX OF REFRACTION: 1.4513 @ 15 °C/DSADTLER REFERENCE NUMBER: 6527 (IR, PRISM) |
| Heat of Combustion | -5050 kJ/mol |
| Physical Description | Large CrystalsLiquidWhite solid[HSDB] Fine white crystals[MSDSonline] |
| Kovats Retention Index | 1156.61980 |
| Selbstentzündungstemperatur | 655 °F (346 °C) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 14.81±0.20(Predicted) |
| Farbe | Off-White |
| BRN | 1698098 |
| Henry-Konstante | 2.2×102 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| Kosmetik-Inhaltsstoffe Funktionen | SOLVENT |
| InChI | 1S/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3 |
| InChIKey | JCTXKRPTIMZBJT-UHFFFAOYSA-N |
| SMILES | CC(C)C(O)C(C)(C)CO |
| LogP (Verteilungskoeffizient) | 1.25 at 22℃ |
| CAS Datenbank | 144-19-4(CAS DataBase Reference) |
| NIST chemische Informationen | 1,3-Pentanediol, 2,2,4-trimethyl-(144-19-4) |
| EPA chemische Informationen | 2,2,4-Trimethyl-1,3-pentanediol (144-19-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2% (5 of 244) of reports.WarningH302 (18.4%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (17.2%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (96.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (59.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 244 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 5 of 244 reports by companies.There are 7 notifications provided by 239 of 244 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Chemical: 1,3-Pentanediol, 2,2,4-trimethyl-1,3-Pentanediol, 2,2,4-trimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Pentanediol, 2,2,4-trimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 20-05-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/161491,3-Pentanediol, 2,2,4-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Brandpotenzial | FIRE HAZARD: SLIGHT, WHEN EXPOSED TO HEAT OR FLAME. |
| Gefahrenübersicht | Emergency treatment: irritants[HSDB] In lethal-dose feeding studies, causes ataxia in mice and convulsions in rats[RTECS] An irritant[MSDSonline] |
| EPA Safer Chemical | Chemical: 2,2,4-Trimethyl-1,3-pentanediolYellow triangle - The chemical has met Safer Choice Criteria for its functional ingredient-class, but has some hazard profile issues. Specifically, a chemical with this code is not associated with a low level of hazard concern for all human health and environmental endpoints. (See Safer Choice Criteria). While it is a best-in-class chemical and among the safest available for a particular function, the function fulfilled by the chemical should be considered an area for safer chemistry innovation. |
| NFPA Hazard Classification | 0 - Materials that, under emergency conditions, would offer no hazard beyond that of ordinary combustible materials.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. |
| Hazard Classes and Categories | Acute Tox. 4 (18.4%)Skin Irrit. 2 (17.2%)Eye Irrit. 2 (96.3%)STOT SE 3 (59.4%) |
| Hazardous Reactivities and Incompatibilities | CAN REACT WITH OXIDIZING MATERIALS. |
| Brandbekämpfungsverfahren | To fight fire: carbon dioxide, fog, mist, dry chemical. |
| Lagerbedingungen | MATERIALS WHICH ARE TOXIC AS STORED OR WHICH CAN DECOMPOSE INTO TOXIC COMPONENTS ... SHOULD BE STORED IN A COOL WELL VENTILATED PLACE, OUT OF THE DIRECT RAYS OF THE SUN, AWAY FROM AREAS OF HIGH FIRE HAZARD, AND SHOULD BE PERIODICALLY INSPECTED. INCOMPATIBLE MATERIALS SHOULD BE ISOLATED ... . |
| Körperbelastung | 2,2,4-Trimethyl-1,3-pentanediol was qualitatively detected in 1 of 12 samples of human milk collected from volunteers in Bayonne, NJ, Jersey City, NJ, Bridgeville, PA, and Baton Rouge, LA(1). |
| Umweltverhalten | TERRESTRIAL FATE: An estimated Koc value of 19(1,SRC) suggests that 2,2,4-trimethyl-1,3-pentanediol will leach readily in soil(SRC).AQUATIC FATE: Volatilization from water is slowthe volatilization half-lives from a model environmental river (1 meter deep) and model pond have been estimated to be 62 days and 1.84 years, respectively(1-2). Aquatic hydrolysis, bioconcentration and adsorption to sediment are not expected to be important fate processes(SRC).ATMOSPHERIC FATE: Based upon an estimated vapor pressure of 0.0171 mm Hg at 25 °C(1), 2,2,4-trimethyl-1,3-pentanediol is expected to exist almost entirely in the vapor-phase in the ambient atmosphere(2,SRC). It is degraded readily in the ambient atmosphere by reaction with photochemically produced hydroxyl radicals with an estimated half-life of about 22 hr(3,SRC). |
| Unerwünschte Wirkungen | Neurotoxin - Other CNS neurotoxin |
| Milk Concentrations | 2,2,4-Trimethyl-1,3-pentanediol was qualitatively detected in 1 of 12 samples of human milk collected from volunteers in Bayonne, NJ, Jersey City, NJ, Bridgeville, PA, and Baton Rouge, LA(1). |
| Effluent Concentrations | 2,2,4-Trimethyl-1,3-pentanediol was qualitatively detected in water samples collected from an advanced waste treatment facility in Orange County, CA on Feb 3, 1976(1). |
| Soil Adsorption/Mobility | Based upon a water solubility of 19,000 mg/L at 25 °C(1), the Koc for 2,2,4-trimethyl-1,3-pentanediol can be estimated to be 19 from a regression-derived equation(2,SRC). This Koc value suggests that 2,2,4-trimethyl-1,3-pentanediol has very high soil mobility(3). |
| Atmospheric Concentrations | URBAN/SUBURBAN: 2,2,4-Trimethyl-1,3-pentanediol was detected in 3 indoor air samples at an average conc of 1.54 ppb (sampling site and date not reported)(1). |
| Artificial Pollution Sources | 2,2,4-Trimethyl-1,3-pentanediol's use as an intermediate in the manufacture of resins, polyesters, elastomers, polyols and foams(1) could result in its release to the environment through wastewater effluents. Use as a solvent in printing inks(1) could result in evaporation to the atmosphere(SRC). |
| Environmental Biodegradation | Data specific to the biodegradation of 2,2,4-trimethyl-1,3-pentanediol in mixed cultures were not available(SRC), although 2,2,4-trimethyl-1,3-pentanediol was shown to biodegrade in one pure culture (Pseudomonas aeruginosa) study(1). |
| Environmental Bioconcentration | Based upon a water solubility of 19,000 mg/L at 25 °C(1), the BCF for 2,2,4-trimethyl-1,3-pentanediol can be estimated to be 2.4 from a regression-derived equation(2). This BCF value suggests that bioconcentration in aquatic organisms is not an important environmental fate process(SRC). |
| Volatilization from Water/Soil | The Henry's Law constant for 2,2,4-trimethyl-1,3-pentanediol can be estimated to be 7.16X10-7 atm-cu m/mole at 25 °C using a structure estimation method(1,SRC). This value of Henry's Law constant indicates very slow volatilization from water(2). 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 62 days(2,SRC). Volatilization half-life from a model environmental pond can be estimated to be about 1.84 years(3,SRC). |
| Environmental Abiotic Degradation | The rate constant ofr the vapor-phase reaction of 2,2,4-trimethyl-1,3-pentanediol with photochemically produced hydroxyl radicals has been estimated to 1.72X10-11 cu cm/molecule-sec at 25 °C which corresponds to an atmospheric half-life of about 22 hrs at an atmospheric concn of 5X10+5 hydroxyl radicals per cu cm(1,SRC). Glycols are generally resistant to aqueous environmental hydrolysis(2)therefore, aqueous hydroylsis is not expected to be an important environmental fate process for 2,2,4-trimethyl-1,3-pentanediol(SRC). |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 2905.39.9000 |
| RTECS-Nr. | SA1400000 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | guinea pig,LD50,oral,2gm/kg (2000mg/kg),Toxicology and Applied Pharmacology. Vol. 29, Pg. 87, 1974. |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrstoffdaten | 144-19-4(Hazardous Substances Data) |
| Gefahrenklasse | Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Main uses of 2,2,4-Trimethyl-1,3-pentanediol are as a component of polyester resins used in food packaging and as an insect repellent. Industrial exposure is likely to be by direct contact with the liquid. Vapors or mists may be encountered under some conditions.