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2-Ethylhexan-1,3-diol (Gemisch derDL- und meso-Form)
EHD · ETHYL HEXANEDIOL · ETHOHEXADIOL · 6-12 · 1,3-Hexanediol, 2-ethyl- · Etohexadiol · 2-ethyl-3-hexanediol · 2-ETHYL-1,3-HEXANDIOL
Identifikatoren & physikalische Daten
| CAS No. | 94-96-2 |
|---|---|
| Summenformel | C8H18O2 |
| Durchschnittliche Molmasse | 146,23 g/mol |
| Monoisotopische Masse | 146,13067982 g/mol |
| SMILES | CCCC(O)C(CC)CO |
| InChIKey | RWLALWYNXFYRGW-UHFFFAOYSA-N |
| PubChem CID | 7211 |
| ChEMBL | CHEMBL1451179 |
| ChEBI | CHEBI:34273 |
| EC No. | 202-377-9 |
| DTXSID | DTXSID4025292 |
| Lokaler Name | 2-Ethylhexan-1,3-diol (Gemisch derDL- und meso-Form) |
Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 40,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 73,7 |
| Polymers | Other Classes -> Alcohols and Polyols, Other |
| Kosmetika | Cosmetic ingredients (Ethyl Hexanediol) -> CIR (Cosmetic Ingredient Review)Solvent |
| SpringerMaterials Properties | Boiling point |
| Geruch | ODORLESS |
| Dichte | 0.9325 @ 22 °C/4 °CFAINT ODOR OF WITCH HAZELDISTILLATION RANGE 241-249 °CDENSITY: 0.939-0.943 @ 20 °C/20 °C /CRUDE/0.9422 @ 20°C0.933 g/mL at 25 °C (lit.) |
| Viscosity | 323 CENTIPOISES @ 20 °C |
| Color/Form | SLIGHTLY OILY LIQCOLORLESS LIQUID |
| Löslichkeit | SOL IN WATER 0.6% WT/WTSOLUBILITY OF WATER IN ETHOHEXADIOL 10.8% WT/WTSOL IN ETHANOL, ISOPROPANOL, PROPYLENE GLYCOL, CASTOR OILMISCIBLE WITH CHLOROFORM, DIETHYL ETHER42g/l42 g/L (20 ºC) |
| Flammpunkt | 127 °C260 °F (127 °C) (OPEN CUP)265 °F |
| Siedepunkt | 244.2 °C @ 760 MM HG243.1 °C @760 [mm Hg]241-249 °C (lit.) |
| Schmelzpunkt | -40 °C-40 °C (lit.) |
| Dampfdichte | 5.035 (vs air) |
| Dampfdruck | <0.01 hPa (20 °C) |
| Brechungsindex | n20/D 1.451(lit.) |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 14.85±0.10(Predicted) |
| Farbe | Clear |
| Geruch | at 100.00%. odorless |
| Merck | 14,3744 |
| BRN | 1735324 |
| Henry-Konstante | 7.2×102 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| Dielektrizitätskonstante | 15.24 |
| Kosmetik-Inhaltsstoffe Funktionen | SOLVENT |
| InChI | 1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3 |
| InChIKey | RWLALWYNXFYRGW-UHFFFAOYSA-N |
| SMILES | CCCC(O)C(CC)CO |
| LogP (Verteilungskoeffizient) | 3.63 at 20℃ |
| CAS Datenbank | 94-96-2(CAS DataBase Reference) |
| NIST chemische Informationen | 1,3-Hexanediol, 2-ethyl-(94-96-2) |
| EPA chemische Informationen | 2-Ethyl-1,3-hexanediol (94-96-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH318: Causes serious eye damage [Danger Serious eye damage/eye irritation]P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] |
|---|---|
| Regulatorische Informationen | Chemical: 1,3-Hexanediol, 2-ethyl-1,3-Hexanediol, 2-ethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Hexanediol, 2-ethyl- 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: 30-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/13598Octylene glycol: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - 1,3-Hexanediol, 2-ethyl-: Environment tier I assessment |
| Gefahrenübersicht | A moderate eye and mucous membrane irritantSkin absorption may cause CNS depression[HSDB] Produces birth defects when given to rats in high dosesNo data on human exposure[REPROTOX] Effects in high-dose animal studies include ataxia, somnolence, and liver changes[RTECS] An irritantMay cause serious injury to eyesMay be absorbed through skin[MSDSonline] |
| NFPA Hazard Classification | 1 - Materials that, under emergency conditions, can cause significant irritation.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 | Eye Dam. 1 (100%)Eye damage - category 1Serious eye damage/eye irritation - Category 2A |
| Skin, Eye, and Respiratory Irritations | ... MODERATELY IRRITATING TO EYES, MUCOUS MEMBRANES, BUT NOT TO SKIN. |
| Brandbekämpfungsverfahren | WATER OR FOAM MAY CAUSE FROTHING. "ALCOHOL" FOAM. |
| Preventive Measures | SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place. |
| Protective Action Criteria (PAC) | 4.2 [mg/m3]46 [mg/m3]280 [mg/m3] |
| Wechselwirkungen | SUCKER CONTROL IN TOBACCO WAS EXHIBITED BY 5% 2-ETHYL-1,3-HEXANEDIOL BY ITSELF, & ESPECIALLY WHEN COMBINED WITH MALEIC HYDRAZIDE. |
| Unerwünschte Wirkungen | Neurotoxin - Acute solvent syndrome |
| Toxizitätsübersicht | Safe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org |
| Human Toxicity Excerpts | ... MODERATELY IRRITATING TO EYES, MUCOUS MEMBRANES, BUT NOT TO SKIN. INGESTION CAUSES CNS DEPRESSION.ONCE ABSORBED /THROUGH SKIN/ IT CAUSES /CNS DEPRESSION/ BUT LITTLE ORGANIC INJURY.TWO HUNDRED TWENTY-THREE HUMAN VOLUNTEERS WERE PATCH TESTED FOR SENSITIZATION WITH THE UNDILUTED PRODUCT. THREE ... DEVELOPED MILD SKIN REDDENINGOTHERWISE NO SIGNIFICANT SIGNS OF SENSITIZATION OCCURRED.WHEN TESTED AS A REPELLENT IN STICK FORMULATIONS CONTAINING SODIUM STEARATE, NONE SHOWED SIGNS OF IRRITATION, SENSITIZATION, OR FATIGUING OF THE SKIN. /REPELLENT FORMULATION CONTAINING SODIUM STEARATE/ITS WIDESPREAD USE CONFIRMS ITS LACK OF HAZARD & IRRITANT PROPERTIES IN MAN. |
| Non-Human Toxicity Excerpts | ... WHEN RABBITS WERE INUNCTED DAILY FOR 90 DAYS, 2 ML/KG (1.88 G/KG) CAUSED ABOUT 50% MORTALITY, & SOMEWHAT GREATER MORTALITY RESULTED @ ... 4 ML/KG (3.76 G/KG). CONTINUED CONTACT CAUSED...IRRITATION TO SKIN ... & ANIMALS THAT DIED EXHIBITED MODERATE LIVER & KIDNEY INJURY. LEUKOCYTOSIS WAS OBSERVED IN ONLY 1 ANIMAL TREATED AT THE 4 ML/KG ... LEVEL.... RATS WERE FED UP TO 2 YR ON DIETS CONTAINING 2.0, 4.0, & 8.0% OF 2-ETHYL-1,3-HEXANEDIOL. GROWTH WAS DEPRESSED @ ALL LEVELS. AT 8% LEVEL, ALL ANIMALS WERE DEAD WITHIN 18 WK ... DUE TO INANITION. THOSE @ 4.0 & 2.0% LEVELS SURVIVED, & AUTOPSY REVEALED NO ORGANIC INJURY ATTRIBUTABLE TO THE GLYCOL.... RATS FED FOR 90 DAYS ON DIET THAT PROVIDED DAILY INTAKE OF 0.70 G/KG ... DID NOT GROW AS WELL AS CONTROLS, BUT ... SUFFERED NO ORGANIC INJURY. WHEN ... MAINTAINED ON ... DAILY INTAKE OF 0.48 G/KG, GROWTH WAS NORMAL & NO DETECTABLE ADVERSE EFFECTS ... NOTED.RATS EXPOSED TO ESSENTIALLY SATURATED VAPORS GENERATED AT ROOM TEMPERATURE FOR 2 HR SURVIVEDTHOSE EXPOSED FOR 8 HR DIED. THE RATS EXPOSED TO A MIST GENERATED @ 170 °C FOR 2 HR ALSO SURVIVED WHEREAS THOSE EXPOSED FOR 8 HR DIED. THOSE EXPOSED TO A FOG GENERATED AT 70 °C WITH A NEBULIZER AT A CONCN ESTIMATED TO BE 4800 PPM FOR 8 HR ALL SURVIVED.For more Non-Human Toxicity Excerpts (Complete) data for 2-ETHYL-1,3-HEXANEDIOL (10 total), please visit the HSDB record page. |
| Toxicity Data | LC (rat) > 4,800 ppm/8h |
| Non-Human Toxicity Values | LD50 Rat oral 1400 mg/kgLD50 Mouse oral 1900 mg/kg |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29053980 |
| RTECS-Nr. | MO2625000 |
| R-Sätze (R) | 41 |
| Toxizität | LD50 in male, female rats (ml/kg): 9.85, 4.92 orally (Ballantyne) |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 25-26-39-46 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrstoffdaten | 94-96-2(Hazardous Substances Data) |
| Gefahrenklasse | Eye Dam. 1 |
| Selbstentzündungstemperatur | 340 °C DIN 51794 |
Anwendungen & Verwendung
Verwenden
2-Ethyl-1,3-hexanediol is produced commercially by hydrogenating butyraldol (2-ethyl-3-hydroxycaproaldehyde). It is used largely as an insect repellent but also as a solvent for resins and inks, a plasticizer, and a chemical intermediate in the production of polyurethane resins .