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3,5,5-Trimethylhexan-1-ol
ISONONANOL · 1-Hexanol, 3,5,5-trimethyl- · 3,5,5-Trimethylhexan-1-ol · FEMA 3324 · Trimethyl-1-hexanol · 3,5,5-TRIMETHYL HEXANOL · 3,5,5-Trimethylhexyl Alcohol · i-nonyl
Identifikatoren & physikalische Daten
| CAS No. | 3452-97-9 |
|---|---|
| Summenformel | C9H20O |
| Durchschnittliche Molmasse | 144,25 g/mol |
| Monoisotopische Masse | 144,15141526 g/mol |
| SMILES | CC(CCO)CC(C)(C)C |
| InChIKey | BODRLKRKPXBDBN-UHFFFAOYSA-N |
| PubChem CID | 18938 |
| ChEMBL | CHEMBL3187919 |
| ChEBI | CHEBI:178388 |
| EC No. | 222-376-7 |
| DTXSID | DTXSID7029661 |
| Lokaler Name | 3,5,5-Trimethylhexan-1-ol |
Chemische & physikalische Eigenschaften
| XLogP | 3 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 81,2 |
| Lipide | Fatty Acyls [FA] -> Fatty alcohols [FA05] |
| Solvents | Solvents -> Alcohols (<C12) |
| Kosmetika | Solvent |
| Duftstoffe | Fragrance Ingredient (3,5,5-Trimethyl-1-hexanol) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | Relative density (water = 1): 0.830.835 (20 °C/20 °C)0.824 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | Solubility in water at 20 °C: noneinsoluble in watersoluble in alcohol, acetone and ether(in ethanol)450.1mg/L(20 ºC) |
| Flammpunkt | 93 °C o.c.178 °F |
| Siedepunkt | 193-202 °C142 °C (150 mm Hg)193-194 °C (lit.) |
| Schmelzpunkt | -70 °C6.15°C (estimate) |
| Dampfdichte | Relative vapor density (air = 1): 5.0 |
| Dampfdruck | 2hPa at 20℃ |
| Brechungsindex | n20/D 1.432(lit.) |
| FEMA | 3324 | 3,5,5-TRIMETHYL-1-HEXANOL |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | clear liquid |
| pKa (Säurekonstante) | 15.13±0.10(Predicted) |
| Farbe | Colorless to Almost colorless |
| Geruch | at 10.00 % in dipropylene glycol. grassy green weedy floral earthy aldehydic hay straw leaf |
| Geruchsart | green |
| Biologische Quelle | synthetic |
| JECFA Number | 268 |
| Henry-Konstante | 4.1×10-2 mol/(m3Pa) at 25℃, Yaws (2003) |
| Kosmetik-Inhaltsstoffe Funktionen | SOLVENTFRAGRANCE |
| InChI | 1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3 |
| InChIKey | BODRLKRKPXBDBN-UHFFFAOYSA-N |
| SMILES | CC(CCO)CC(C)(C)C |
| LogP (Verteilungskoeffizient) | 3.7 at 25℃ |
| CAS Datenbank | 3452-97-9(CAS DataBase Reference) |
| NIST chemische Informationen | 1-Hexanol, 3,5,5-trimethyl-(3452-97-9) |
| EPA chemische Informationen | 3,5,5-Trimethyl-1-hexanol (3452-97-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2.9% (24 of 838) of reports.WarningH315 (69.7%): Causes skin irritation [Warning Skin corrosion/irritation]P260, P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 838 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H401: Toxic to aquatic life [Hazardous to the aquatic environment, acute hazard] |
|---|---|
| Regulatorische Informationen | Chemical: 1-Hexanol, 3,5,5-trimethyl-1-Hexanol, 3,5,5-trimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Hexanol, 3,5,5-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: 25-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/54183,5,5-Trimethylhexan-1-ol: Does not have an individual approval but may be used under an appropriate group standard |
| Brandgefahren | Combustible. Above 93 °C explosive vapour/air mixtures may be formed. |
| Gefahrenübersicht | A skin and eye irritantVapor causes skin, eye, and respiratory tract irritationChronic exposure may cause liver and kidney injury[ICSC] Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritantProlonged or repeated ingestion exposure may cause organ injury[Sigma-Aldrich MSDS] See Diisobutyl carbinol. |
| Chemical Dangers | Reacts with strong oxidants, inorganic acids, aldehydes, alkene oxides and acid anhydrides. Reacts with rubber and PVC. |
| Physical Dangers | The vapour is heavier than air. |
| Hazard Classes and Categories | Skin Irrit. 2 (69.7%)Flammable liquids - Category 4 |
Anwendungen & Verwendung
Occurrence
Reported found in black currants (buds) and crab.
Verwenden
3,5,5-Trimethyl-1-hexanol can be used as a fragrance material and a flavoring agent for food.
Herstellung & Synthese
synthetische
By oxo reaction of diisobutylene to the corresponding aldehyde, from which the alcohol is prepared by hydrogenation.