Grundinformationen
- Standard-SMILES
CC(C)CC(O)Cc1ccccc1- InChIKey
IUADYGVMSDKSMB-UHFFFAOYSA-N- Summenformel
- C12H18O
- Durchschnittliche Molmasse
- 178,27 g/mol
- Monoisotopische Masse
- 178,1357652
Überblick
4-Methyl-1-phenyl-2-pentanol is a member of benzenes.
Namen und Bezeichner
- Bevorzugter Name
- alpha-(2-Methylpropyl)benzeneethanol
- IUPAC
- 4-methyl-1-phenylpentan-2-ol
- Lokaler Name
- 4-Methyl-1-phenylpentan-2-ol
- Englischer Name
- 4-Methyl-1-phenyl-2-pentanol
- Summenformel
- C12H18O
- Molmasse
- 178.27
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
7779-78-4- PubChem CID
- 62661
- DTXSID
DTXSID8047717- ChEMBL
CHEMBL3187810- ChEBI
CHEBI:197064- UNII
- 2SBL0E1I0N
- EC Number
- 231-939-6
- Nikkaji
- J181.792B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,5
- Polarare Oberfläche (TPSA)
- 20,2 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 125
Experimentelle und physikochemische Eigenschaften
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Physikochemische Eigenschaften
- Siedepunkt
- 123 °C · 123 °C / 11mmHg
- Dichte
- 0.95 · 0.95
- Brechungsindex
- 1.503 to · 1.5030 to 1.5070
- FEMA
- 2208 · 2208 | ALPHA-ISOBUTYLPHENETHYL ALCOHOL
- Flammpunkt
- 110 °C · 110 °C
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- slightly oily liquid. insoluble in water, miscible with alcohol and oils.
- Aggregatzustand
- clear liquid
- Wichte
- 0.94 · 0.94
- Farbe
- Colorless to Almost colorless
- Geruch (Odor)
- Green-floral, fresh and slightly sweet-herbaceous odor
- Geruchsart
- green
- Biologische Quelle
- synthetic
- JECFA Number
- 827 · 827
- Major Application
- flavors and fragrances
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C12H18O/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3
- InChIKey
- IUADYGVMSDKSMB-UHFFFAOYSA-N
- SMILES
- CC(C)CC(O)Cc1ccccc1
- LogP
- 3.12 · 3.12
- EPA chemische Informationen
- Benzeneethanol, .alpha.-(2-methylpropyl)- (7779-78-4)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 75.2% (121 of 161) of all reports.
Warning
H302 (24.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 161 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Benzeneethanol, .alpha.-(2-methylpropyl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzeneethanol, .alpha.-(2-methylpropyl)-: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 2906290090
- RTECS-Nr.
- DA0513300
- risk_code
- 22-36-52/53
- hazard_code
- Xn
- safety_code
- 26-36
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
Chemie und Industrie
Pharmakologische Informationen
Verwendung und Herstellung
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Anwendungen
Beschreibungα-Isobutylphenethyl alcohol has a green, floral, somewhat herbaceous odor and a buttery, oily, caramellic flavor. May be prepared by reacting isobutyl aldehyde with benzyl magnesium chloride.
Verwendenα-Isobutylphenethyl alcohol is an excellent modifier in heavy and green floral fragrance types, in Oriental or Chypre bases, etc. It may form a significant basis of Honeysuckle, Freesia or variations of Rose or Muguet. It is used in flavor compositions for imitation Butter, Caramel, Chocolate, Fruit and Spice in concentrations equivalent to 50 ppm in the finished consumer product.
Darstellung
synthetischeBy reacting isobutyl aldehyde with benzyl magnesium chloride.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Anbieter50 Anbieter
Zugehörige Reaktionen
Keine Reaktionsaufzeichnungen unter den aktuellen Filterkriterien.
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