CAS 881-68-5 Vanillin acetate (HCID 61229)

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Grundinformationen

CAS: 881-68-5
Standard-SMILES: COc1cc(C=O)ccc1OC(C)=O
InChIKey: PZSJOBKRSVRODF-UHFFFAOYSA-N
Summenformel: C10H10O4
Durchschnittliche Molmasse: 194,18 g/mol
Monoisotopische Masse: 194,0579088

Überblick

Vanillin acetate is a phenyl acetate obtained by the formal condensation of phenolic group of vanillin with acetic acid. It is a member of phenyl acetates, a member of benzaldehydes and a monomethoxybenzene. It is functionally related to a vanillin.

Namen und Bezeichner

Bevorzugter Name: Vanillin acetate
IUPAC: (4-formyl-2-methoxyphenyl) acetate
Lokaler Name: 4-Formyl-2-methoxyphenylacetat
Englischer Name: Vanillin acetate
Summenformel: C10H10O4
Molmasse: 194.18

Namen und Synonyme

Vanillin acetate4-Formyl-2-methoxyphenyl acetateAcetylvanillinAcetovanillinBENZALDEHYDE, 4-(ACETYLOXY)-3-METHOXY-vanillyl acetateFEMA No. 3108UNII-873YNA60FY873YNA60FYBenzaldehyde, 4-acetoxy-3-methoxyNSC-8499EINECS 212-920-1

Weitere Namen anzeigen

FEMA 31083-METHOXY-4-ACETOXYBENZALDEHYDE4-ACETOXY-3-METHOXYBENZALDEHYDEAKOS 239-07Vanillin aceAKOS B004358Vanillin acetat

NSC-25863VANILLIN ACETATE [FHFI]DTXSID4061256CHEBI:86956RefChem:193697DTXCID0048630PZSJOBKRSVRODF-UHFFFAOYSA-N881-68-5

Datenbank-Bezeichner

CAS: 881-68-5
PubChem CID: 61229
DTXSID: DTXSID4061256
ChEMBL: CHEMBL5201508
ChEBI

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 52,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 14
Formalladung: 0
Komplexität: 214

Experimentelle und physikochemische Eigenschaften

Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Flavoring AgentsEU Flavoring substances

Solubility · 3 Einträge

slightly

slightly soluble in water; soluble in organic solvents, oils

soluble (in ethanol)

Endocrine DisruptorsPotential endocrine disrupting compound

Boiling Point · 2 Einträge

287.00 to 288.00 °C. @ 760.00 mm Hg

148 °C (10 mm Hg)

Melting Point77 - 79 °C

Physikochemische Eigenschaften

Schmelzpunkt

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 60.4% (90 of 149) of all reports.

Warning

H315 (39.6%): 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 149 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Benzaldehyde, 4-(acetyloxy)-3-methoxy-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Benzaldehyde, 4-(acetyloxy)-3-methoxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (39.6%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29124990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37-24/25
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Verwendung und Herstellung

Use Classification · 4 Einträge

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationBenzaldehyde, 4-(acetyloxy)-3-methoxy-: ACTIVE

Anwendungen · 2 Einträge

OccurrenceReported found in shoyu (fermented soya hydrolysate).

VerwendenVanillin Acetate is a synthetic flavoring agent that is moderately stable, white to yellow crystals of vanilla odor. it should be stored in glass or polyethylene-lined containers. it is used in flavors for vanilla note, with application in beverages, ice cream, candy, and baked goods at 11–28 ppm.

Darstellung

synthetischeBy acetylation of vanillin or by oxidation of isoeugenyl acetate with chromic acid in the presence of sulfanilic acid; also by electrolytic reduction of vanillin, followed by acetylation of vanillyl alcohol.