3,5,5-Trimethylhexan-1-ol
3,5,5-Trimethyl-1-hexanol
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Grundinformationen
- CAS
3452-97-9- Standard-SMILES
CC(CCO)CC(C)(C)C- InChIKey
BODRLKRKPXBDBN-UHFFFAOYSA-N- Summenformel
- C9H20O
- Durchschnittliche Molmasse
- 144,25 g/mol
- Monoisotopische Masse
- 144,15141526
Überblick
3,5,5-Trimethyl-1-hexanol is an aliphatic alcohol.
Namen und Bezeichner
- Bevorzugter Name
- 3,5,5-Trimethyl-1-hexanol
- IUPAC
- 3,5,5-trimethylhexan-1-ol
- Lokaler Name
- 3,5,5-Trimethylhexan-1-ol
- Englischer Name
- 3,5,5-Trimethyl-1-hexanol
- Summenformel
- C9H20O
- Molmasse
- 144.25
Namen und Synonyme
3,5,5-Trimethylhexan-1-ol3,5,5-Trimethyl-1-hexanol3452-97-9Nonylol3,5,5-Trimethylhexanol1-Hexanol, 3,5,5-trimethyl-3,5,5-Trimethylhexyl alcoholTrimethylhexyl alcoholFEMA No. 3324DTXSID7029661O5KUD6I57KNSC-83151
Weitere Namen anzeigen
ISONONANOLFEMA 3324Trimethyl-1-hexanol3,5,5-TRIMETHYL HEXANOLi-nonylNsc97226
NSC-97226DTXCID309661RefChem:91303222-376-7i-Nonyl alcoholMFCD00036138NSC 83151NSC 97226
Datenbank-Bezeichner
- CAS
3452-97-9- PubChem CID
- 18938
- DTXSID
DTXSID7029661- ChEMBL
CHEMBL3187919- ChEBI
CHEBI:178388- UNII
- O5KUD6I57K
- EC Number
- 222-376-7
- Nikkaji
- J142.877B
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 3
- Polarare Oberfläche (TPSA)
- 20,2 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 81,2
Experimentelle und physikochemische Eigenschaften
LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]
SolventsSolvents -> Alcohols (<C12)
CosmeticsSolvent
FragrancesFragrance Ingredient (3,5,5-Trimethyl-1-hexanol) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
Relative density (water = 1): 0.83
0.835 (20 °C/20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
Solubility in water at 20 °C: none
insoluble in water; soluble in alcohol, acetone and ether
(in ethanol)
Flash Point93 °C o.c.
Boiling Point
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
This chemical does not meet GHS hazard criteria for 2.9% (24 of 838) of reports.
Warning
H315 (69.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P260, P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 838 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
H401: Toxic to aquatic life [Hazardous to the aquatic environment, acute hazard]
Gefahrenhinweise
Regulatory Information
Chemical: 1-Hexanol, 3,5,5-trimethyl-
1-Hexanol, 3,5,5-trimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Hexanol, 3,5,5-trimethyl- 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)
Status: Active Update: 25-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/5418
3,5,5-Trimethylhexan-1-ol: Does not have an individual approval but may be used under an appropriate group standard
Fire HazardsCombustible. Above 93 °C explosive vapour/air mixtures may be formed.
Hazards Summary
A skin and eye irritant; Vapor causes skin, eye, and respiratory tract irritation; Chronic exposure may cause liver and kidney injury; [ICSC] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; Prolonged or repeated ingestion exposure may cause organ injury; [Sigma-Aldrich MSDS] See Diisobutyl carbinol.
Chemical Dangers
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular
Verwendung und Herstellung
UsesUsed as a closed system intermediate for plasticizers and esters; [OECD SIDS: 3,5,5-Trimethyl-1-hexanol - 2002] Used as a flavoring agent; [FDA]
U.S. Production2023: 75,000 - <500,000 lb
Industry UsesOther
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Cosmetics -> Solvent
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
1-Hexanol, 3,5,5-trimethyl-: ACTIVE
Anwendungen
OccurrenceReported found in black currants (buds) and crab.
Verwenden3,5,5-Trimethyl-1-hexanol can be used as a fragrance material and a flavoring agent for food.
Darstellung
synthetischeBy oxo reaction of diisobutylene to the corresponding aldehyde, from which the alcohol is prepared by hydrogenation.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Zugehörige Reaktionen
10
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