Grundinformationen
- Standard-SMILES
CCc1ccc(O)c(OC)c1- InChIKey
CHWNEIVBYREQRF-UHFFFAOYSA-N- Summenformel
- C9H12O2
- Durchschnittliche Molmasse
- 152,19 g/mol
- Monoisotopische Masse
- 152,08372962
Überblick
4-Ethyl-2-methoxyphenol is a member of phenols and a member of methoxybenzenes.
Namen und Bezeichner
- Bevorzugter Name
- 4-Ethylguaiacol
- IUPAC
- 4-ethyl-2-methoxyphenol
- Lokaler Name
- 4-Ethylguajakol
- Englischer Name
- 4-Ethyl-2-methoxyphenol
- Summenformel
- C9H12O2
- Molmasse
- 152.19
Namen und Synonyme
4-Ethyl-2-methoxyphenol2785-89-94-Ethylguaiacol2-Methoxy-4-ethylphenolp-EthylguaiacolPHENOL, 4-ETHYL-2-METHOXY-Guaiacol, 4-ethyl-4-Hydroxy-3-methoxyethylbenzeneDTXSID0047038FEMA No. 2436C9NFD83BJ5NSC-82313
Weitere Namen anzeigen
ETHYL GUAIACOLHOMOVANILLINFEMA 24364-Ethylquaiacol4-Ethyl-2-methoxyphenol (4-ethylguaiacol)Guaiacylethane
DTXCID8027038RefChem:522862220-500-4Guaiacyl ethaneHomocresol4-ethyl-2-methoxy-phenol4-Ethyl guiacol4-ethyl guaiacol
Datenbank-Bezeichner
- CAS
2785-89-9、29760-89-2- PubChem CID
- 62465
- DTXSID
DTXSID0047038- ChEMBL
CHEMBL3186900- ChEBI
CHEBI:179252- UNII
- C9NFD83BJ5
- EC Number
- 220-500-4
- Nikkaji
- J141.497F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,7
- Polarare Oberfläche (TPSA)
- 29,5 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 114
Experimentelle und physikochemische Eigenschaften
FragrancesFragrance Ingredient (4-Ethylguaiacol) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.056-1.066
Flavoring AgentsEU Flavoring substances
Solubility
slightly soluble in water; miscible in oils
miscible (in ethanol)
Boiling Point
235.00 to 236.00 °C. @ 760.00 mm Hg
229-235 °C
Melting Point-7 °C
Refractive Index1.524-1.534
Physical Description
Liquid
Colourless, oily liquid, warm, sweet, spicy, medicinal odour
Physikochemische Eigenschaften
- Schmelzpunkt
- 15 °C · 15 °C(lit.)
- Siedepunkt
- 234 · 234-236 °C(lit.)
- Dichte
- 1.063 g/mL · 1.063 g/mL at 25 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.528(lit.)
- FEMA
- 2436 · 2436 | 4-ETHYLGUAIACOL
- Flammpunkt
- 226 °F · 226 °F
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 10.31 · 10.31±0.18(Predicted)
- Aggregatzustand
- Liquid
- Wichte
- 1.06 · 1.06
- Farbe
- Clear colorless to light yellow
- Geruch (Odor)
- Warm, sweet and spicy-medicinal, very powerful odor
- Biologische Quelle
- synthetic
- Geruchsart
- spicy
- JECFA Number
- 716 · 716
- BRN
- 2045329 · 2045329
- Henry's Law Constant
- 5.5 · 5.5×100 mol/(m3Pa) at 25℃, McFall et al. (2020)
- Major Application
- flavors and fragrances
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6,10H,3H2,1-2H3
- InChIKey
- CHWNEIVBYREQRF-UHFFFAOYSA-N
- SMILES
- CCc1ccc(O)c(OC)c1
- LogP
- 2.18 · 2.18
- CAS Datenbank
- 2785 · 2785-89-9(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · Phenol, 4-ethyl-2-methoxy-(2785-89-9)
- EPA chemische Informationen
- 4 · Phenol, 4-ethyl-2-methoxy- (2785-89-9)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1595) of reports.
Warning
H302 (93.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1595 reports by companies from 21 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Phenol, 4-ethyl-2-methoxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Phenol, 4-ethyl-2-methoxy-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Phenol, 4-ethyl-2-methoxy-: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (93.1%)
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- 2810
- hs_code
- 29071990
- risk_code
- 36/37/38-22
- hazard_code
- Xi,Xn
- safety_code
- 26-36-37/39
- hazard_class
- 6.1(b)
- packing_group
- III
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPhenol, 4-ethyl-2-methoxy-: ACTIVE
Anwendungen
OccurrenceReported found in several distillates of plant origin; it was identified in camphor oil, and it had been reported previously in Tolu and Peru balsam as well as in various wood distillates. Also reported found in cinnamon, coffee, grape, brandy, malt, rum, soy sauce, whiskey, grapefruit juice, smoked fish, lean fish, beer, cognac, cider, grape wines and apple brandy.
Verwenden4-Ethyl-2-methoxyphenol is used as smoke flavoring in the food industry and displays antioxidant activity due to its phenolic composition. It is also present in red grapes and in red wines.
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