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3,7-Dimethyloctan-1,7-diol
FEMA 2586 · 1,7-Octanediol, 3,7-dimethyl- · HYDROXYOL · hydroxy-citronello · Hvdroxycitronellol · Hydroxycitronellol · 3,7-dimethyloctane- · 3,7-dimethyl-7-octanediol
Identifikatoren & physikalische Daten
| CAS No. | 107-74-4 |
|---|---|
| Summenformel | C10H22O2 |
| Durchschnittliche Molmasse | 174,28 g/mol |
| Monoisotopische Masse | 174,16197994 g/mol |
| SMILES | CC(CCO)CCCC(C)(C)O |
| InChIKey | FPCCDPXRNNVUOM-UHFFFAOYSA-N |
| PubChem CID | 249494 |
| ChEMBL | CHEMBL3187980 |
| ChEBI | CHEBI:179046 |
| EC No. | 203-517-1 |
| DTXSID | DTXSID6044513 |
| Lokaler Name | 3,7-Dimethyloctan-1,7-diol |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 40,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 110 |
| Dichte | 0.922-0.9300.9180 |
| Löslichkeit | slightly soluble in watersoluble in alcohol and oils1 ml in 1 ml 60% alcohol (in ethanol) |
| Siedepunkt | 263 °C156 °C (15 mm Hg)252.5°C |
| Brechungsindex | 1.455-1.4601.4599 |
| Physical Description | Colorless liquid with a mild floral odor[Fleurchem MSDS]colourless very viscous liquidmild sweet odour |
| Schmelzpunkt | 47.36°C (estimate) |
| Dampfdruck | 0.01-0.36Pa at 20-50℃ |
| FEMA | 2586 | HYDROXYCITRONELLOL |
| pKa (Säurekonstante) | 15.14±0.10(Predicted) |
| Aggregatzustand | Liquid:viscous |
| Geruch | at 100.00 %. mild clean floral lily green peony |
| Geruchsart | floral |
| JECFA Number | 610 |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| LogP (Verteilungskoeffizient) | 1.59 at 25℃ and pH3.8-4.8 |
| CAS Datenbank | 107-74-4(CAS DataBase Reference) |
| EPA chemische Informationen | 1,7-Octanediol, 3,7-dimethyl- (107-74-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 91.1% (1520 of 1669) of all reports.Not ClassifiedReported as not meeting GHS hazard criteria by 1520 of 1669 companies (only 8.9% companies provided GHS information). For more detailed information, please visit ECHA C&L website.Aggregated GHS information provided per 1669 reports by companies from 4 notifications to the ECHA C&L Inventory.Reported as not meeting GHS hazard criteria per 1520 of 1669 reports by companies.There are 2 notifications provided by 149 of 1669 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: 1,7-Octanediol, 3,7-dimethyl-Status: Active Update: 23-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/238051,7-Octanediol, 3,7-dimethyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Gefahrenübersicht | A mild skin irritant[RTECS] Fragrance ingredient with positive human patch test results (6% in 218 patients), but insufficient data to classify as established contact allergen in humans[EC: SCCS] Safe when used as a flavoring agent in food[JECFA] An irritant[Fleurchem MSDS] See Citronellol. |
| Hazard Classes and Categories | Not Classified |
| TSCA-Inventar-Status | TSCA listed |
| Toxizität | Both the acute oral LD50 value in rats and the acute dermal LD50 valuein rabbits exceeded 5 g/kg(Levenstein, 1973). |
| Sicherheitshinweise (S) | 24/25 |
Anwendungen & Verwendung
Beschreibung
Hydroxyeitronellol has an odor reminiscent of rose and grape hyacinth. May be prepared by hydrogenation (under pressure in presence of Raney Ni) of 3,7-dimethyl-7-hydroxy-octan-l-al; also in good yields by catalytic hydrogenation (using Raney Ni) of 1.2-epoxy-3,7-dimethyl-octan-7-ol.
Occurrence
Reported found in high bush blueberry, grapes, skim milk powder and white wine.
Herstellung & Synthese
synthetische
By hydrogenation (under pressure in presence of Raney Ni) of 3,7-dimethyl-7-hydroxy-octan-1-al; also in good yields by catalytic hydrogenation (using Raney Ni) of 1,2-epoxy-3,7-dimethyl-octan-7-ol.