Grundinformationen
- Standard-SMILES
COc1ccc(COC(C)=O)cc1- InChIKey
HFNGYHHRRMSKEU-UHFFFAOYSA-N- Summenformel
- C10H12O3
- Durchschnittliche Molmasse
- 180,2 g/mol
- Monoisotopische Masse
- 180,07864424
Überblick
4-Methoxybenzyl acetate is a carboxylic ester. It is functionally related to a benzyl alcohol.
Namen und Bezeichner
- Bevorzugter Name
- 4-Methoxybenzyl acetate
- IUPAC
- (4-methoxyphenyl)methyl acetate
- Lokaler Name
- p-Methoxybenzylacetat
- Englischer Name
- Anisyl acetate
- Summenformel
- C10H12O3
- Molmasse
- 180.2
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
104-21-2、1331-83-5- PubChem CID
- 7695
- DTXSID
DTXSID1044770- ChEMBL
CHEMBL3184606- ChEBI
CHEBI:193729- UNII
- 2GEC7KBO31
- EC Number
- 203-185-8、215-562-4
- Nikkaji
- J31.561C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,9
- 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
Solubility
insoluble in water, glycerol, propylene glycol; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
137.00 °C. @ 12.00 mm Hg
235 °C
Physical Description
Liquid
Solid
colourless to pale yellow liquid with a floral, fruity, balsamic odour
Physikochemische Eigenschaften
- Schmelzpunkt
- 84 °C · 84 °C
- Siedepunkt
- 137 · 137-139 °C12 mm Hg(lit.)
- Dichte
- 1.107 g/mL · 1.107 g/mL at 25 °C(lit.)
- Dampfdruck
- 12 Pa · 12Pa at 20℃
- Brechungsindex
- 20 · n20/D 1.513(lit.)
- FEMA
- 2098 · 2098 | P-ANISYL ACETATE
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- Aggregatzustand
- clear liquid
- Farbe
- Colorless to Almost colorless
- Geruch (Odor)
- 100 % · at 100.00 %. sweet powdery balsam vanilla fruity plum cherry tonka
- Geruchsart
- powdery
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- 1.982 g/L · 1.982g/L(25 ºC)
- JECFA Number
- 873 · 873
- Major Application
- flavors and fragrances
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C10H12O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
- InChIKey
- HFNGYHHRRMSKEU-UHFFFAOYSA-N
- SMILES
- COc1ccc(COC(C)=O)cc1
- LogP
- 1.9 at · 1.9 at 35℃
- CAS Datenbank
- 104 · 104-21-2(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · Benzenemethanol, 4-methoxy-, acetate(104-21-2)
- EPA chemische Informationen
- 4 · 4-Methoxybenzenemethanol, acetate (104-21-2)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 75.1% (1304 of 1736) of all reports.
Warning
H315 (18.8%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 1736 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
Gefahrenhinweise
Regulatory Information
Chemical: Benzenemethanol, 4-methoxy-, acetate
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzenemethanol, 4-methoxy-, 1-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenemethanol, 4-methoxy-, 1-acetate are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: p-methoxybenzyl acetate (EC: 203-185-8)
Benzenemethanol, 4-methoxy-, acetate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Skin Irrit. 2 (18.8%)
Skin Irrit. 2 (90.4%)
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 29153900
- risk_code
- 20/21/22-36/37/38
- hazard_code
- Xn
- safety_code
- 24/25-36-26
- Speicherklasse
- 10 - Combustible liquids
Chemie und Industrie
Pharmakologische Informationen
Verwendung und Herstellung
Household Products
Information on 1 consumer products that contain Anisyl Acetate in the following categories is provided:
Information on 9 consumer products that contain p-Methoxybenzyl acetate in the following categories is provided:
Use Classification
Fragrance Ingredients
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 Information
All Other Basic Organic Chemical Manufacturing
Benzenemethanol, 4-methoxy-, 1-acetate: ACTIVE
Anwendungen
OccurrenceReported found in vanilla and currants.
VerwendenPerfumery, flavoring.
Darstellung
synthetischeMay be prepared by the reaction of anisic alcohol with acetic anhydride
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Anbieter50 Anbieter
Zugehörige Reaktionen
Keine Reaktionsaufzeichnungen unter den aktuellen Filterkriterien.
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