HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3,7-Dimethyloctan-1-ol
TETRAHYDROGERANIOL · 1-Octanol, 3,7-dimethyl- · Dihydrocitronellol · PELARGOL · DIMETHYLOCTANOL · 3,7-Dimethyloctan-1-ol · FEMA 2391 · 3,7-dimethyl-octan-1-ol
Identifikatoren & physikalische Daten
| CAS No. | 106-21-8 |
|---|---|
| Summenformel | C10H22O |
| Durchschnittliche Molmasse | 158,28 g/mol |
| Monoisotopische Masse | 158,16706532 g/mol |
| SMILES | CC(C)CCCC(C)CCO |
| InChIKey | PRNCMAKCNVRZFX-UHFFFAOYSA-N |
| PubChem CID | 7792 |
| ChEMBL | CHEMBL3181881 |
| ChEBI | CHEBI:195928 |
| EC No. | 203-374-5 |
| DTXSID | DTXSID5044360 |
| Lokaler Name | 3,7-Dimethyloctan-1-ol |
Chemische & physikalische Eigenschaften
| XLogP | 3,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 78,9 |
| Lipide | Fatty Acyls [FA] -> Fatty alcohols [FA05] |
| Duftstoffe | Fragrance Ingredient (3,7-Dimethyl-1-octanol) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.826-0.8420.828 g/mL at 20 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | soluble in most fixed oils and propylene glycolinsoluble in glycerol1 ml in 3 ml 70% alcohol (in ethanol)Insoluble in water, soluble in alcohol and oils.64mg/L at 20℃ |
| Siedepunkt | 213 °C98-99 °C/9 mmHg (lit.) |
| Brechungsindex | 1.435-1.445n20/D 1.436(lit.) |
| Physical Description | Liquidcolourless liquid with a sweet, rose-like odour |
| Schmelzpunkt | -1.53°C (estimate) |
| Dampfdichte | 5.4 (vs air) |
| Dampfdruck | <0.01 mm Hg ( 20 °C) |
| FEMA | 2391 | 3,7-DIMETHYL-1-OCTANOL |
| Flammpunkt | 203 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 15.13±0.10(Predicted) |
| Farbe | Clear colorless |
| Geruch | at 100.00 %. waxy soapy aldehydic leathery musty citrus green |
| Geruchsart | floral |
| Biologische Quelle | synthetic |
| JECFA Number | 272 |
| BRN | 1719638 |
| Henry-Konstante | 3.3×10-2 mol/(m3Pa) at 25℃, Yaws (2003) |
| Kosmetik-Inhaltsstoffe Funktionen | FRAGRANCEPERFUMING |
| InChI | 1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3 |
| InChIKey | PRNCMAKCNVRZFX-UHFFFAOYSA-N |
| SMILES | CC(C)CCCC(C)CCO |
| LogP (Verteilungskoeffizient) | 3.9 at 35℃ |
| CAS Datenbank | 106-21-8(CAS DataBase Reference) |
| EPA chemische Informationen | 1-Octanol, 3,7-dimethyl- (106-21-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 3.5% (63 of 1818) of reports.WarningH315 (96.5%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1818 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 1-Octanol, 3,7-dimethyl-Chemical: 1-Octanol, dimethyl-Regulation (EC) No 1831/2003 (amended)1-Octanol, 3,7-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Octanol, 3,7-dimethyl- 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: 25-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/11720Tetrahydrogeraniol: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| Hazard Classes and Categories | Skin Irrit. 2 (96.5%) |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3082 9 / PGIII |
| Zollcode | 29051990 |
| RTECS-Nr. | RH0900000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 23-26-36 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Aquatic Chronic 2Eye Irrit. 2Skin Irrit. 2 |
Anwendungen & Verwendung
Verwenden
3,7-Dimethyl-1-octanol was employed as medium supplement in the anaerobic enrichment cultures of Pseudomonas citronellolis.2
Herstellung & Synthese
synthetische
Usually prepared by hydrogenation of geraniol, citronellol or citronellal.