Grundinformationen
- CAS
57706-88-4- Standard-SMILES
CCC(C)(O)CCCC(C)C- InChIKey
DLHQZZUEERVIGQ-UHFFFAOYSA-N- Summenformel
- C10H22O
- Durchschnittliche Molmasse
- 158,28 g/mol
- Monoisotopische Masse
- 158,16706532
Überblick
3,7-dimethyl-3-octanol is a fatty alcohol that is 3-octanol substituted by methyl groups at positions 3 and 7. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a medium-chain fatty alcohol, a tertiary alcohol and an alkyl alcohol.
Namen und Bezeichner
- Bevorzugter Name
- Tetrahydrolinalool
- IUPAC
- 3,7-dimethyloctan-3-ol
- Lokaler Name
- (±)-3,7-Dimethyloctan-3-ol
- Englischer Name
- TETRAHYDROLINALOOL
- Summenformel
- C10H22O
- Molmasse
- 158.28
Namen und Synonyme
3,7-Dimethyloctan-3-olTETRAHYDROLINALOOL78-69-33,7-Dimethyl-3-octanol3-Octanol, 3,7-dimethyl-Linalool tetrahydride2,6-Dimethyl-6-octanolFEMA No. 3060DTXSID7029110UM4XS5M134NSC-128151DTXCID409110
Weitere Namen anzeigen
3-OCTANOL, 3,7-DIMETHYLFEMA 3060TETRAHYDROLINALOOL(SG)
CHEBI:84242RefChem:188688201-133-9260-912-13,7-Dimethyloctanol-3TETRAHYDRO LINALOOL57706-88-4NSC 128151
Datenbank-Bezeichner
- CAS
57706-88-4、78-69-3- PubChem CID
- 6548
- DTXSID
DTXSID7029110- ChEMBL
CHEMBL3183871- ChEBI
CHEBI:84242- UNII
- UM4XS5M134
- EC Number
- 201-133-9、260-912-1
- Nikkaji
- J354I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,3
- Polarare Oberfläche (TPSA)
- 20,2 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 99
Experimentelle und physikochemische Eigenschaften
SolventsSolvents -> Alcohols (<C12)
FragrancesFragrance Ingredient (Tetrahydrolinalool) -> IFRA transparency List
LogP3.540
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.823-0.829
Flavoring AgentsEU Flavoring substances
Solubility
soluble in alcohol, most fixed oils; insoluble in water
1 ml in 2 ml 70% alcohol (in ethanol)
Boiling Point97 °C
Vapor Pressure0.01 [mmHg]
Refractive Index1.431-1.435
Physical Description
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 7.6% (139 of 1832) of reports.
Warning
H315 (92.4%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1832 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
Gefahrenhinweise
Regulatory Information
Chemical: 3-Octanol, 3,7-dimethyl-
3-Octanol, 3,7-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-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)
REACH registered substance: 3,7-dimethyloctan-3-ol (EC: 201-133-9)
3,7-Dimethyl-3-octanol: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
A moderate skin and eye irritant; Causes primary irritation in dermal lethal-dose studies of rabbits; Causes somnolence in oral lethal-dose studies of rats; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Sigma-Aldrich MSDS]
Hazard Classes and Categories
Skin Irrit. 2 (92.4%)
Flammable liquids - Category 4
Flammable liquids - Category 4
Toxikologische Informationen
Adverse EffectsNeurotoxin - Acute solvent syndrome
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular
Verwendung und Herstellung
Uses
Used to make odor agents and in commercial/consumer polishes, sanitation products, soaps, and detergents; [EPA ChAMP: Hazard Characterization: Terpenoid Tertiary Acohols and Related Esters - 2010] Permitted for use as an inert ingredient in non-food pesticide products; [EPA] Used as flavoring agent or adjuvant; [FDA]
U.S. Production2023: 4,000,000 - <5,500,000 lb
Consumer UsesOther
Industry UsesFragrance
Household ProductsInformation on 177 consumer products that contain Tetrahydrolinalool in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
3-Octanol, 3,7-dimethyl-: ACTIVE
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