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2-Methyl-5-(1-methylethyl)bicyclo[3.1.0]hexan-2-ol
SABINENE HYDRATE · TRANS-SABINENE HYDRATE · (E)-Sabinene hydrate · FEMA 3239 · cis-4-Thujanol · trans-4-Thujanol · ISOTHUJOL · cis-Sabinenehydrate
![Molekülstruktur von 2-Methyl-5-(1-methylethyl)bicyclo[3.1.0]hexan-2-ol](/img/chemical/62367.png)
Identifikatoren & physikalische Daten
| CAS No. | 546-79-2 |
|---|---|
| Summenformel | C10H18O |
| Durchschnittliche Molmasse | 154,25 g/mol |
| Monoisotopische Masse | 154,1357652 g/mol |
| SMILES | CC(C)C12CCC(C)(O)C1C2 |
| InChIKey | KXSDPILWMGFJMM-UHFFFAOYSA-N |
| PubChem CID | 62367 |
| ChEMBL | CHEMBL5305985 |
| ChEBI | CHEBI:16377 |
| EC No. | 208-911-7 |
| DTXSID | DTXSID40862164 |
| Lokaler Name | 2-Methyl-5-(1-methylethyl)bicyclo[3.1.0]hexan-2-ol |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 187 |
| Duftstoffe | Fragrance Ingredient (4-Thujanol) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | (in ethanol)Chloroform, Ethanol (Slightly), Hexanes (Slightly) |
| Siedepunkt | trans 193-196 °Ccis 195-200 °C201.7±8.0 °C(Predicted) |
| Brechungsindex | trans, 1.443 (60 °C)cis, 1.449 (60 °C) |
| Physical Description | terpineol odour |
| Schmelzpunkt | 58-62 °C |
| Dichte | 1.030±0.06 g/cm3(Predicted) |
| FEMA | 3239 | 4-THUJANOL |
| Lagerbedingungen | -20°C |
| pKa (Säurekonstante) | 15.22±0.40(Predicted) |
| Farbe | Off-White |
| Geruch | at 1.00 % in dipropylene glycol. minty eucalyptus green terpene |
| Geruchsart | herbal |
| JECFA Number | 441 |
| Hauptanwendungen | cleaning productscosmeticsflavors and fragrancesfood and beveragespersonal care |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9+,10+/m0/s1 |
| InChIKey | KXSDPILWMGFJMM-IVZWLZJFSA-N |
| SMILES | CC(C)[C@@]12CCC(C)(O)[C@@H]1C2 |
| LogP (Verteilungskoeffizient) | 2.53 |
| EPA chemische Informationen | Bicyclo[3.1.0]hexan-2-ol, 2-methyl-5-(1-methylethyl)- (546-79-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 78.3% (90 of 115) of all reports.WarningH226 (21.7%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 115 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Bicyclo[3.1.0]hexan-2-ol, 2-methyl-5-(1-methylethyl)-Bicyclo3.1.0hexan-2-ol, 2-methyl-5-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Flam. Liq. 3 (21.7%) |
| F | 8-10-23 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Occurrence
Reported found in peppermint oil (trans-form), lemon juice, mandarin peel oil, mandarin, nutmeg, peppermint, rosemary, scotch spearmint, tarragon, thyme, black currant (buds), Vitis vinifera L., ginger, spearmint oil, other Mentha oils, pepper, sweet marjoram, cardamom, origanum, dill herb, Oscimum basilicum varieties and laurel.
Verwenden
Sabinene Hydrate is a monoterpene and an essential oil component, found to have antifungal activity.