Grundinformationen
- Standard-SMILES
COc1cc(C)ccc1O- InChIKey
PETRWTHZSKVLRE-UHFFFAOYSA-N- Summenformel
- C8H10O2
- Durchschnittliche Molmasse
- 138,16 g/mol
- Monoisotopische Masse
- 138,06807956
Überblick
2-Methoxy-4-methylphenol is a member of phenols and a member of methoxybenzenes.
Namen und Bezeichner
- Bevorzugter Name
- 2-Methoxy-4-Methylphenol
- IUPAC
- 2-methoxy-4-methylphenol
- Lokaler Name
- 2-Methoxy-p-kresol
- Englischer Name
- 2-Methoxy-4-methylphenol
- Summenformel
- C8H10O2
- Molmasse
- 138.16
Namen und Synonyme
2-METHOXY-4-METHYLPHENOL93-51-6CreosolPhenol, 2-methoxy-4-methyl-4-Methyl guaiacolp-Methylguaiacolp-Creosol2-Methoxy-4-cresol4-Methyl-2-methoxyphenolp-Cresol, 2-methoxy-3-Methoxy-4-hydroxytoluene4-Hydroxy-3-methoxytoluene
Weitere Namen anzeigen
4-METHYLGUAIACOLFEMA 26712-METHOXY-P-CRESOLVALSPICEMETHYL GUAIACOL
4-Hydroxy-3-methoxy-1-methylbenzeneFEMA No. 2671DTXSID6047105W9GW1KZG6NNSC-4969DTXCID4027105NSC4969RefChem:128445
Datenbank-Bezeichner
- CAS
93-51-6- PubChem CID
- 7144
- DTXSID
DTXSID6047105- ChEMBL
CHEMBL3182715- ChEBI
CHEBI:89886- UNII
- W9GW1KZG6N
- EC Number
- 202-252-9
- Nikkaji
- J1.175D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,3
- Polarare Oberfläche (TPSA)
- 29,5 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 103
Experimentelle und physikochemische Eigenschaften
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (2-Methoxy-4-methylphenol) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.089-1.096
Flavoring AgentsEU Flavoring substances
Solubility
slightly soluble in water
miscible (in ethanol)
Boiling Point
221.00 to 222.00 °C. @ 760.00 mm Hg
220-222 °C
Melting Point5.5 °C
Refractive Index1.534-1.538
Physical Description
Liquid
Colourless to yellowish liquid, sweet, spicy, slightly vanilla-like odour
Physikochemische Eigenschaften
- Schmelzpunkt
- 5 °C · 5 °C (lit.)
- Siedepunkt
- 221 · 221-222 °C (lit.)
- Dichte
- 1.092 g/mL · 1.092 g/mL at 25 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.537(lit.)
- FEMA
- 2671 · 2671 | 2-METHOXY-4-METHYLPHENOL
- Flammpunkt
- 211 °F · 211 °F
- storage temp.
- Inert atmosphere,Room Temperature
- Löslichkeit
- Chloroform (Sparingly), Methanol (Slightly)
- Aggregatzustand
- Liquid
- pka
- 10.27 · 10.27±0.18(Predicted)
- Wichte
- 1.091 · 1.091.092
- Farbe
- colorless to light yellow
- Geruch (Odor)
- 10 % · at 10.00 % in dipropylene glycol. spicy clove vanilla phenolic medicinal leathery woody smoky burnt
- Geruchsart
- spicy
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- Slightly soluble in water.
- Merck
- 14 · 14,2571
- JECFA Number
- 715 · 715
- BRN
- 1862340 · 1862340
- Henry's Law Constant
- 7.7 · 7.7×100 mol/(m3Pa) at 25℃, Sagebiel et al. (1992)
- Dielectric constant
- 11 · 11.0
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3
- InChIKey
- PETRWTHZSKVLRE-UHFFFAOYSA-N
- SMILES
- COc1cc(C)ccc1O
- LogP
- 1.65 · 1.65
- CAS Datenbank
- 93 · 93-51-6(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · Phenol, 2-methoxy-4-methyl-(93-51-6)
- EPA chemische Informationen
- 2 · Phenol, 2-methoxy-4-methyl- (93-51-6)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 0.2% (3 of 1728) of reports.
Warning
H302 (99.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1728 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Phenol, 2-methoxy-4-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 22-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25111
2-Methoxy-4-methylphenol: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (99.8%)
Sicherheitsdaten
- F
- 10
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 2810
- hs_code
- 29095090
- RTECS-Nr.
- GP1755000
- risk_code
- 22-36/37/38
- hazard_code
- Xn,Xi
- safety_code
- 26-36-24/25
- hazard_class
- 6.1(a)
- packing_group
- II
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
IFRA Fragrance Standards
2-Methoxy-4-methylphenol
Creosol; p-Creosol; p-Cresol, 2-methoxy-; Homoguaiacol; 1-Hydroxy-2-methoxy-4-methylbenzene; 4-Hydroxy-3-methoxytoluene; 2-Methoxy-p-cresol; 3-Methoxy-4-hydroxytoluene; 4-Methylguaiacol; p-Methylguaiacol; 4-Methyl-2-methoxyphenol; Phenol, 2-methoxy-4-methyl-; Valspice (commercial name)
IFRA_STD_058.pdf
49
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Restriction: This material should be used only in the limited quantity as stated in the Standard
Household ProductsInformation on 1 consumer products that contain 2-Methoxy-P-Cresol in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPhenol, 2-methoxy-4-methyl-: ACTIVE
Restriction Limits in the Finished Product (%)
0.0085 [Products applied to the lips]
0.0025 [Products applied to the axillae]
0.051 [Products applied to the face/body using fingertips]
0.047 [Products related to fine fragrances]
0.012 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.012 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
Anwendungen
Beschreibung2-Methoxy-4-methylphenol has a characteristic aromatic odor (sweet, spicy, slightly vanilla-like) and a somewhat bitter taste (vanilla-like). May be prepared by methylation of homopyrocatechin using dimethyl sulfate and alkali; also by hydrogenation of vanillin.
OccurrenceOccurs in beechwood tar; also identified in the essential oils of ylang-ylang, jasmine and anise seeds; it is one of the active constituents of creosote. Reported found in Gruyere cheese, smoked fish, cured pork, beer, rum, bourbon whiskey, malt and Scotch whiskey, sherry, white and red wine, cocoa, coffee, tea, mushrooms, mango, pear brandy, malt, wort, dried bonito, Bourbon vanilla, cuttlefish and green maté.
Verwenden2-Methoxy-4-methylphenol is used for blending baking and smoked food flavors. Excellent additive and modifier in artificial Ylang-Ylang, Cassie-bases, Jasmin bases, Lily, Gardenia, etc. Finds use in flavor compositions for imitation Vanilla, Clove, various fruit compositions, Rum flavors, etc. and in Nut-Nougat flavor bases. Concentration will be about 0.02 to 1 ppm in the finished consumer product. In beverages, however, it may be as high as 10 to 20 ppm.
Darstellung
synthetischeBy methylation of homopyrocatechin using dimethyl sulfate and alkali; also by hydrogenation of vanillin.
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