Grundinformationen
- Standard-SMILES
CCOC(=O)c1ccc(OC)cc1- InChIKey
FHUODBDRWMIBQP-UHFFFAOYSA-N- Summenformel
- C10H12O3
- Durchschnittliche Molmasse
- 180,2 g/mol
- Monoisotopische Masse
- 180,07864424
Überblick
Ethyl p-anisate is a methoxybenzoic acid.
Namen und Bezeichner
- Bevorzugter Name
- Ethyl anisate
- IUPAC
- ethyl 4-methoxybenzoate
- Lokaler Name
- Ethylanisat
- Englischer Name
- Ethyl 4-methoxybenzoate
- Summenformel
- C10H12O3
- Molmasse
- 180.2
Namen und Synonyme
Ethyl 4-methoxybenzoate94-30-4Ethyl p-anisateEthyl anisateEthyl p-methoxybenzoatep-Anisic acid, ethyl esterBENZOIC ACID, 4-METHOXY-, ETHYL ESTERp-Anisic Acid Ethyl EsterFEMA No. 2420Benzoic acid, p-methoxy-, ethyl esterNSC 4160EINECS 202-320-8
Weitere Namen anzeigen
FEMA 2420ETHYL-P-METHOXY BENZOATEp-Methoxybenzoic acid, ethyl esterEthylanisatETHYL-4-ANISATEEthyl p-anisoateETHYLPARA-ANISATE
KJ95H2S7NMBRN 2209700AI3-00648NSC-4160ETHYL P-ANISATE [FCC]ETHYL P-ANISATE [FHFI]DTXSID40590994-10-00-00368 (Beilstein Handbook Reference)
Datenbank-Bezeichner
- CAS
94-30-4- PubChem CID
- 60979
- DTXSID
DTXSID4059099- ChEMBL
CHEMBL2260709- ChEBI
CHEBI:173859- UNII
- KJ95H2S7NM
- EC Number
- 202-320-8
- Nikkaji
- J33.854K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,8
- Polarare Oberfläche (TPSA)
- 35,5 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 160
Experimentelle und physikochemische Eigenschaften
SpringerMaterials PropertiesOptical coefficient
FragrancesFragrance Ingredient (Ethyl p-anisate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.101-1.105
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
263.00 to 270.00 °C. @ 760.00 mm Hg
270 °C
Melting Point7 - 8 °C
Refractive Index1.522-1.528
Physical Description
Liquid
colourless oily liquid with a light, fruity-floral, anise-like odour
Physikochemische Eigenschaften
- Schmelzpunkt
- 7 · 7-8 °C(lit.)
- Siedepunkt
- 263 °C · 263 °C(lit.)
- Dichte
- 1.103 g/mL · 1.103 g/mL at 25 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.524(lit.)
- FEMA
- 2420 · 2420 | ETHYL P-ANISATE
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- Aggregatzustand
- clear liquid
- Farbe
- Colorless liquid
- Geruch (Odor)
- fruity,anise odor
- Geruchsart
- anisic
- Biologische Quelle
- synthetic
- JECFA Number
- 885 · 885
- BRN
- 2209700 · 2209700
- Major Application
- flavors and fragrances
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C10H12O3/c1-3-13-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H3
- InChIKey
- FHUODBDRWMIBQP-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1ccc(OC)cc1
- LogP
- 2.8 · 2.80
- CAS Datenbank
- 94 · 94-30-4(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · Benzoic acid, 4-methoxy-, ethyl ester(94-30-4)
- EPA chemische Informationen
- 4 · Benzoic acid, 4-methoxy-, ethyl ester (94-30-4)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (138 of 138) of all reports.
Not Classified
Aggregated GHS information provided per 138 reports by companies from 1 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Benzoic acid, 4-methoxy-, ethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzoic acid, 4-methoxy-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzoic acid, 4-methoxy-, ethyl ester: Environment tier I assessment
Hazard Classes and CategoriesNot Classified
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 29189900
- RTECS-Nr.
- BZ4697000
- Toxizität
- LD50 orl-rat: 2040 mg/kg FCTXAV 14,659,76
- safety_code
- 24/25
- Speicherklasse
- 10 - Combustible liquids
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsMembrane
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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzoic acid, 4-methoxy-, ethyl ester: ACTIVE
Anwendungen
OccurrenceReported found in feijoa fruit, rum, white wine, plum (fresh), starfruit and guava.
Darstellung
synthetischeBy esterification of anisic acid with ethanol in the presence of an acid catalyst.
Vor- und nachgelagerte Produkte
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