3,7-Dimethyloct-6-en-1-in-3-ol
Dehydrolinalool · 2-Dehydrolinalool · (±)-Dehydrolinalool · DEHYDRO-BETA-LINALOOL · (+/-)-Dehydrolinalool · 3,7-dimethyl-6-octen-1-yn-3-o · 3,7-dimethyloct-6-en-1-yn-3-o · 3,7-dimethyl-6-octen-1-yn-3-ol
Identifikatoren & physikalische Daten
| CAS No. | 29171-20-8 |
|---|---|
| Summenformel | C10H16O |
| Durchschnittliche Molmasse | 152,23 g/mol |
| Monoisotopische Masse | 152,12011513 g/mol |
| SMILES | C#CC(C)(O)CCC=C(C)C |
| InChIKey | YWTIDNZYLFTNQQ-UHFFFAOYSA-N |
| PubChem CID | 62842 |
| ChEBI | CHEBI:171913 |
| EC No. | 249-482-6 |
| DTXSID | DTXSID6057588 |
| Lokaler Name | 3,7-Dimethyloct-6-en-1-in-3-ol |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 190 |
| Stoffklassen | Other Classes -> Other Organic Compounds |
| LogP (Verteilungskoeffizient) | 2.610 |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Flammpunkt | 85 °C |
| Siedepunkt | 198.00 to 199.00 °C. @ 760.00 mm Hg198 °C |
| Schmelzpunkt | -58.00 to -56.00 °C. @ 760.00 mm Hg |
| Dampfdruck | 8.34 [mmHg]3.8Pa at 25℃ |
| Physical Description | Colorless to light yellow liquid with a floral odor[MSDSonline] |
| Dichte | 0.879 at 20℃ |
| Brechungsindex | 1.46 |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly) |
| Aggregatzustand | Oil |
| pKa (Säurekonstante) | 13.29±0.29(Predicted) |
| Farbe | Clear Colourless |
| Geruch | at 100.00 %. sweet musk waxy ambrette dry woody |
| Geruchsart | musk |
| InChI | InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h1,7,11H,6,8H2,2-4H3 |
| InChIKey | YWTIDNZYLFTNQQ-UHFFFAOYSA-N |
| SMILES | C#CC(C)(O)CC/C=C(\C)/C |
| LogP (Verteilungskoeffizient) | 2.61 at 25℃ and pH7 |
| EPA chemische Informationen | Dehydrolinalool (29171-20-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (99.6%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 266 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation] |
|---|---|
| Regulatorische Informationen | Chemical: 6-Octen-1-yn-3-ol, 3,7-dimethyl-Status: Active Update: 05-03-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/128006-Octen-1-yn-3-ol, 3,7-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A skin and eye irritant[eChemPortal: SIDSUNEP] An irritantNot a sensitizerNo known chronic effects[MSDSonline] No deaths in a lethal concentration study for 7 hours at 11,000 ppmNo data found on human exposures[AIHA] |
| Hazard Classes and Categories | Skin Irrit. 2 (99.6%)Flammable liquids - Category 4Serious eye damage/eye irritation - Category 2A |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 2905299090 |
| Toxizität | mouse,LD50,intraperitoneal,200mg/kg (200mg/kg),BEHAVIORAL: ATAXIABEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)LUNGS, THORAX, OR RESPIRATION: DYSPNEA,National Technical Information Service. Vol. OTS0543729, |
Anwendungen & Verwendung
Beschreibung
3,7-dimethyl-6-octen-1-yn-3-ol, also known as Dehydrolinalool, is a derivative of methyl heptenone and acetylene. It is used in small amounts for the production of chemical fragrances for daily use. Industrial-grade dehydrolinalool (content 92–96%) is mainly used to synthesize a series of perfumes such as linalool, nerolidol, citral and ionone, which are also important intermediates for the synthesis of vitamin A, E and K. Dehydrolinalool has a strong ability to mask bad odors, especially for disgusting hydrogen sulfide, garlic preparations and polysulfide odors. In addition, it also has the role of mosquito repellent. A sterol compound such as dehydrolinalool has excellent antibacterial activity against Escherichia coli, Enterobacter faecalis, Proteus and the like. Dehydrolinalool has high added value and is a fine chemical product with broad market prospects.
Verwenden
3,7-Dimethyl-6-octen-1-yn-3-ol is a useful synthetic intermediate in the synthesis of Methylisopseudoionone (M314920); a derivative of Ionone (I731275) which is an aroma compound found in essential oils such as rose oil, and thus can be used in the perfumery industry.