Grundinformationen
- Standard-SMILES
COC(=O)c1ccc(OC)cc1- InChIKey
DDIZAANNODHTRB-UHFFFAOYSA-N- Summenformel
- C9H10O3
- Durchschnittliche Molmasse
- 166,17 g/mol
- Monoisotopische Masse
- 166,06299418
Überblick
Methyl p-anisate is a benzoate ester obtained by the formal condensation of the carboxy group of 4-methoxybenzoic acid with methanol. It is a monomethoxybenzene and a benzoate ester. It is functionally related to a 4-methoxybenzoic acid.
Namen und Bezeichner
- Bevorzugter Name
- Methyl anisate
- IUPAC
- methyl 4-methoxybenzoate
- Lokaler Name
- Methyl-p-anisat
- Englischer Name
- Methyl anisate
- Summenformel
- C9H10O3
- Molmasse
- 166.17
Namen und Synonyme
METHYL 4-METHOXYBENZOATE121-98-2Methyl anisateMethyl p-anisateBenzoic acid, 4-methoxy-, methyl esterMethyl p-methoxybenzoate4-Methoxybenzoic acid methyl esterMethyl 4-Anisatep-Anisic acid, methyl esterp-Methoxybenzoic acid methyl esteranisateFEMA No. 2679
Weitere Namen anzeigen
FEMA 2679Methyl anisate, 10 mM in DMSOMethyl-p-anisatMethyl anisate,99%PARA-METHYLANISATE
Benzoic acid, p-methoxy-, methyl esterNSC 7324NSC-73244-methoxy methylbenzoateDTXSID7047645EINECS 204-513-2BRN 2208571CHEBI:86903
Datenbank-Bezeichner
- CAS
121-98-2- PubChem CID
- 8499
- DTXSID
DTXSID7047645- ChEMBL
CHEMBL1762668- ChEBI
CHEBI:86903- UNII
- 2MFL7873W9
- EC Number
- 204-513-2
- Nikkaji
- J33.855I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,3
- Polarare Oberfläche (TPSA)
- 35,5 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 148
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Esters, Other
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
FragrancesFragrance Ingredient (Methyl anisate) -> IFRA transparency List
LogP
2.27
2.27
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
0.643 mg/mL at 20 °C
very slightly soluble in water; soluble in organic solvents, oils
soluble (in ethanol)
Boiling Point
244.00 to 245.00 °C. @ 760.00 mm Hg
255 °C
Melting Point48 °C
Physical Description
White crystalline solid; [Sigma-Aldrich MSDS]
Solid
white crystals with a sweet, floral odour
Physikochemische Eigenschaften
- Schmelzpunkt
- 47 · 47-51 °C (lit.)
- Siedepunkt
- 244 · 244-245 °C (lit.)
- Dichte
- 1.1708 · 1.1708 (rough estimate)
- Brechungsindex
- 1.5224 · 1.5224 (estimate)
- FEMA
- 2679 · 2679 | METHYL ANISATE
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- Chloroform, Methanol (Slightly)
- Aggregatzustand
- Solid
- Farbe
- 2 O · Plates from alcohol. Flakes from EtOH or Et2O
- Geruch (Odor)
- 100 % · at 100.00 %. herbal anise sweet
- Geruchsart
- anisic
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- 643.1 mg/L · 643.1mg/L(20 ºC)
- JECFA Number
- 884 · 884
- BRN
- 2208571 · 2208571
- Dielectric constant
- 4.3 · 4.3(33℃)
- Major Application
- flavors and fragrances
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3
- InChIKey
- DDIZAANNODHTRB-UHFFFAOYSA-N
- SMILES
- COC(=O)c1ccc(OC)cc1
- LogP
- 2.27 · 2.27
- CAS Datenbank
- 121 · 121-98-2(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · Benzoic acid, 4-methoxy-, methyl ester(121-98-2)
- EPA chemische Informationen
- 4 · Benzoic acid, 4-methoxy-, methyl ester (121-98-2)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (170 of 170) of all reports.
Not Classified
Aggregated GHS information provided per 170 reports by companies from 1 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Benzoic acid, 4-methoxy-, methyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzoic acid, 4-methoxy-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
A mild skin irritant; [RTECS] Fragrance ingredient with positive human patch test results (1 of 182 patients), but insufficient data to classify as established contact allergen in humans; [EC: SCCS] Safe when used as a flavoring agent in food; [JECFA] A mild skin irritant; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesNot Classified
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 29189900
- RTECS-Nr.
- BZ4925000
- risk_code
- 36/37/38
- Toxizität
- LD50 orl-rat: >5 g/kg FCTXAV 14,481,76
- hazard_code
- Xi
- safety_code
- 22-24/25
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
UsesUsed as a flavoring agent; [FDA]
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
General Manufacturing InformationBenzoic acid, 4-methoxy-, methyl ester: ACTIVE
Anwendungen
BeschreibungMethyl anisate is the methyl ester of p-anisic acid.
OccurrenceReported found in the mushroom variety Trametes graveolens, feyoa fruit and peel (Feijoa sellowiana), white wine, cocoa, tea, guava, starfruit, Bourbon vanilla, Tahiti vanilla, mountain papaya, sapodilla fruit and Illicium verum.
VerwendenMethyl p-anisate has been used as a standard for the quantification of odorant compounds in French mimosa absolute oil by GC-Sniffing.
Darstellung
synthetischeBy esterification of anisic acid with methanol or from sodium anisate, dimethyl sulfate and small amounts of methanol.
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Ergänzende Hinweise
DefinitionChEBI: A benzoate ester obtained by the formal condensation of the carboy group of 4-methoxybenzoic acid with methanol.
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