Veratrumaldehyd
Veratraldehyde
Grundinformationen
- CAS
120-14-9- Standard-SMILES
COc1ccc(C=O)cc1OC- InChIKey
WJUFSDZVCOTFON-UHFFFAOYSA-N- Summenformel
- C9H10O3
- Durchschnittliche Molmasse
- 166,17 g/mol
- Monoisotopische Masse
- 166,06299418
Überblick
Veratraldehyde appears as needles or chunky light peach powder. Has an odor of vanilla beans. (NTP, 1992)
Namen und Bezeichner
- Bevorzugter Name
- Veratraldehyde
- IUPAC
- 3,4-dimethoxybenzaldehyde
- Lokaler Name
- Veratrumaldehyd
- Englischer Name
- Veratraldehyde
- Summenformel
- C9H10O3
- Molmasse
- 166.17
Namen und Synonyme
3,4-DimethoxybenzaldehydeVERATRALDEHYDE120-14-9Veratric aldehydeBenzaldehyde, 3,4-dimethoxy-Vanillin methyl etherVeratrum aldehydeVeratryl aldehydeVeratralp-Veratric aldehyde4-O-Methylvanillin3,4-Dimethoxybenzenecarbonal
Weitere Namen anzeigen
3,4-DIMETHOXYANILINE204-373-2FEMA 3109METHYL VANILLINMethyl vanilline
Protocatechualdehyde dimethyl etherProtocatechuic aldehyde dimethyl etherFEMA No. 3109DTXSID7026285UI88P68JZDNSC-8500NSC-24521DTXCID406285
Datenbank-Bezeichner
- CAS
120-14-9- PubChem CID
- 8419
- DTXSID
DTXSID7026285- ChEMBL
CHEMBL1088937- ChEBI
CHEBI:17098- UNII
- UI88P68JZD
- EC Number
- 204-373-2
- Nikkaji
- J9.907D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,5
- Polarare Oberfläche (TPSA)
- 35,5 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 147
Experimentelle und physikochemische Eigenschaften
FragrancesFragrance Ingredient (Veratraldehyde) -> IFRA transparency List
LogP
1.22
1.22
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
less than 1 mg/mL at 72 °F (NTP, 1992)
6.32 mg/mL at 25 °C
insoluble in cold water; soluble in hot water oils
soluble (in ethanol)
Flash Pointgreater than 230 °F (NTP, 1992)
Endocrine DisruptorsPotential endocrine disrupting compound
Boiling Point
538 °F at 760 mmHg (NTP, 1992)
281.00 °C. @ 760.00 mm Hg
281 °C
281 °C @760 [mm Hg]
Melting Point
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1759 reports by companies from 13 notifications to the ECHA C&L Inventory.
Warning
H302: Harmful if swallowed [Warning Acute toxicity, oral]
Gefahrenhinweise
Regulatory Information
Chemical: Benzaldehyde, 3,4-dimethoxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
REACH registered substance: Veratraldehyde (EC: 204-373-2)
3,4-Dimethoxybenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard
Fire HazardsThis compound is probably combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Exposure to this compound may cause skin, eye, mucous membrane or upper respiratory tract irritation.
Reactive GroupAldehydes
Reactivity Profile
VERATRALDEHYDE is incompatible with strong oxidizing agents and strong bases. (NTP, 1992). VERATRALDEHYDE is an aldehyde. Aldehydes are readily oxidized to give carboxylic acids. Flammable and/or toxic gases are generated by the combination of aldehydes with azo, diazo compounds, dithiocarbamates, nitrides, and strong reducing agents. Aldehydes can react with air to give first peroxo acids, and ultimately carboxylic acids. These autoxidation reactions are activated by light, catalyzed by salts of transition metals, and are autocatalytic (catalyzed by the products of the reaction).
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzaldehyde, 3,4-dimethoxy-: ACTIVE
Anwendungen
OccurrenceReported among the constituents of the essential oils of Cymbopogon javanensis and Eryngium poterium. Also reported found in raspberry, ginger, peppermint oil, Bourbon vanilla and mastic gum oil.
VerwendenVeratraldehyde was used in the preparation of 4-chloromethyl-2-(dimethoxyphenyl)-1,3-dioxolane. It was used in the synthesis of (+)-lithospermic acid, having anti-HIV activity. It forms 1:1 inclusion complexes with cyclodextrins. It reacts with 3-acetyl-2,5-dimethythiophene to yield chalcone dye, (2E)-3-(3,4-Dimethoxyphenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one.
Darstellung
synthetischePrepared from vanillin by methylation of vanillin with dimethylsulfate under mildly alkaline conditions.
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