3,7-Dimethyloct-6-en-1-in-3-ol
Dehydrolinalool
Grundinformationen
- CAS
29171-20-8- Standard-SMILES
C#CC(C)(O)CCC=C(C)C- InChIKey
YWTIDNZYLFTNQQ-UHFFFAOYSA-N- Summenformel
- C10H16O
- Durchschnittliche Molmasse
- 152,23 g/mol
- Monoisotopische Masse
- 152,12011513
Überblick
Dehydrolinalool is a ynone.
Namen und Bezeichner
- Bevorzugter Name
- Dehydrolinalool
- IUPAC
- 3,7-dimethyloct-6-en-1-yn-3-ol
- Lokaler Name
- 3,7-Dimethyloct-6-en-1-in-3-ol
- Englischer Name
- 3,7-dimethyloct-6-en-1-yn-3-ol
- Summenformel
- C10H16O
- Molmasse
- 152.23
Namen und Synonyme
3,7-Dimethyloct-6-en-1-yn-3-ol29171-20-8Dehydrolinalool3,7-Dimethyl-6-octen-1-yn-3-ol6-Octen-1-yn-3-ol, 3,7-dimethyl-L06OT2435MDTXSID6057588DEHYDRO-BETA-LINALOOLRefChem:585657DTXCID20813876249-482-6Linalool, dehydro-
Weitere Namen anzeigen
(±)-Dehydrolinalool3,7-dimethyl-6-octen-1-yn-3-o3,7-dimethyloct-6-en-1-yn-3-o(+/-)-3,7-Dimethyl-6-octen-1-yn-3-ol
MFCD00129075(+/-)-dehydrolinalool2-DehydrolinaloolLinalool, dehydro- (6CI)(E)-3,7-Dimethyl-1,5,7-octatrien-3-olDehydro-.beta.-linalool2,7-Dimethyl-7-octen-5-yn-4-olDehydrolinalool, (+/-)-
Datenbank-Bezeichner
- CAS
29171-20-8- PubChem CID
- 62842
- DTXSID
DTXSID6057588- ChEBI
CHEBI:171913- UNII
- L06OT2435M
- EC Number
- 249-482-6
- Nikkaji
- J37.640J
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,2
- Polarare Oberfläche (TPSA)
- 20,2 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 190
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Other Organic Compounds
LogP2.610
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flash Point85 °C
Boiling Point198.00 to 199.00 °C. @ 760.00 mm Hg
Melting Point-58.00 to -56.00 °C. @ 760.00 mm Hg
Vapor Pressure8.34 [mmHg]
Physical DescriptionColorless to light yellow liquid with a floral odor; [MSDSonline]
Physikochemische Eigenschaften
- Siedepunkt
- 198 °C · 198 °C
- Dichte
- 0.879 at · 0.879 at 20℃
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H315 (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.
Warning
H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Gefahrenhinweise
Regulatory Information
Chemical: 6-Octen-1-yn-3-ol, 3,7-dimethyl-
REACH registered substance: 3,7-dimethyloct-6-en-1-yn-3-ol (EC: 249-482-6)
6-Octen-1-yn-3-ol, 3,7-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and eye irritant; [eChemPortal: SIDSUNEP] An irritant; Not a sensitizer; No known chronic effects; [MSDSonline] No deaths in a lethal concentration study for 7 hours at 11,000 ppm; No data found on human exposures; [AIHA]
Hazard Classes and Categories
Skin Irrit. 2 (99.6%)
Flammable liquids - Category 4
Serious eye damage/eye irritation - Category 2A
Sicherheitsdaten
- tsca
- TSCA listed
- hs_code
- 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,
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
UsesUsed as an intermediate in organic synthesis; [eChemPortal: SIDSUNEP]
Use ClassificationFlavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information6-Octen-1-yn-3-ol, 3,7-dimethyl-: ACTIVE
Anwendungen
Beschreibung3,7-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.
Verwenden3,7-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.
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