Veratrole

HCID 7043CAS 91-16-7
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Grundinformationen

Standard-SMILES
COc1ccccc1OC
InChIKey
ABDKAPXRBAPSQN-UHFFFAOYSA-N
Summenformel
C8H10O2
Durchschnittliche Molmasse
138,16 g/mol
Monoisotopische Masse
138,06807956

Überblick

Veratrole is a dimethoxybenzene with the methoxy groups at ortho-positions. It has a role as a plant metabolite.

Namen und Bezeichner

Bevorzugter Name
Veratrole
IUPAC
1,2-dimethoxybenzene
Lokaler Name
1,2-Dimethoxybenzol
Englischer Name
1,2-Dimethoxybenzene
Summenformel
C8H10O2
Molmasse
138.16

Namen und Synonyme

1,2-DimethoxybenzeneVeratrole91-16-7VeratrolO-DIMETHOXYBENZENEPyrocatechol dimethyl etherCatechol dimethyl ether2-MethoxyanisoleBenzene, 1,2-dimethoxy-2-DimethoxybenzolO,O-Dimethyl catecholSynthol
Weitere Namen anzeigen
ODMBVeretroleFEMA 37991,2-DimethoxybenzolGUAIACOL METHYL ETHER
BrenzkatechindimethyletherFEMA No. 3799Dimethylether pyrokatechinuDTXSID704706561WJZ2Q41INSC-16934DTXCID5027065CHEBI:59114

Datenbank-Bezeichner

CAS
91-16-7
PubChem CID
7043
DTXSID
DTXSID7047065
ChEMBL
CHEMBL1668603
ChEBI
CHEBI:59114
UNII
61WJZ2Q41I
EC Number
202-045-3
Nikkaji
J4.334F

Eigenschaften

Berechnete Struktureigenschaften

XLogP
1,6
Polarare Oberfläche (TPSA)
18,5 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
2
Frei drehbare Bindungen
2
Schwere Atome
10

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Ethers, Other
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
FragrancesFragrance Ingredient (1,2-Dimethoxybenzene) -> IFRA transparency List
LogP1.60
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density · 2 Einträge

1.082-1.086

1.081 @25 °C

Physikochemische Eigenschaften

Schmelzpunkt
15 °C · 15 °C(lit.)
Siedepunkt
206 · 206-207 °C(lit.)
Dichte
1.084 g/mL · 1.084 g/mL at 25 °C(lit.)
Dampfdruck
0.63 hPa · 0.63 hPa (25 °C)
FEMA
3799 · 3799 | 1,2-DIMETHOXYBENZENE
Brechungsindex
20 · n20/D 1.533(lit.)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

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 1781 reports by companies from 5 notifications to the ECHA C&L Inventory.

Warning

H302: Harmful if swallowed [Warning Acute toxicity, oral]

Gefahrenhinweise

Regulatory Information · 5 Einträge

Chemical: Benzene, 1,2-dimethoxy-

Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

Benzene, 1,2-dimethoxy- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, 1,2-dimethoxy- 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)

Status: Active Update: 19-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/11095

Veratrole: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummarySafe when used as a flavoring agent in food; [JECFA] An irritant; Harmful by ingestion; [Alfa Aesar MSDS] See Anisole.
Hazard Classes and Categories · 2 Einträge

Acute Tox. 4 (100%)

Acute toxicity (Oral) - Category 4

Sicherheit und Schutzausrüstung

Protective Action Criteria (PAC) · 3 Einträge

2.7 [mg/m3]

29 [mg/m3]

180 [mg/m3]

Sicherheitsdaten

wgk
1
tsca
TSCA listed
hs_code
29093090
RTECS-Nr.
CZ6475000
risk_code
22-20/21/22
Toxizität
LD50 in rats, mice (mg/kg): 1360, 2020 orally (Jenner)

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Verwendung und Herstellung

UsesUsed as a flavoring agent; [FDA]
U.S. Production2023: 50,000 - <250,000 lb
Industry UsesIntermediate
Use Classification · 4 Einträge

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information · 2 Einträge

All Other Basic Organic Chemical Manufacturing

Benzene, 1,2-dimethoxy-: ACTIVE

Anwendungen

OccurrenceReported present in asparagus (raw and cooked), bonito (dried), broccoli (cooked), cauliflower (cooked), cognac, endive, grape, Gruyere de Comte cheese, guava, leek (raw and heated), olive, peas, rhubarb, rice bran and vanilla extract.

Verwenden1,2-Dimethoxybenzene was used to investigate the electroantennogram response of vine weevil, Otiorhynchus sulcatus to plant volatiles.

Darstellung · 1 Eintrag

synthetischePrepared by methylation of pyrocatechol.1,2-Dimethoxybenzene can also be prepared from Catechol. The specific synthesis steps are as follows: Aqueous sodium hydroxide(40%,175 ml)is added dropwise during 3 hr at 18-22 to a well stirred mixture of catechol (50 g,0.45 mole),sodium hydrosulphite (20 g,0.115 mole),dimethyl sulphate (110 ml,146.63 g, 1.16 mole)and alcohol (150 ml).Ice (1 kg)is added to the reaction mixture and left overnight at room temperature.It is extracted with ether (2x 200 ml).The ether extract is washed with water,dried (anhydrous sodium sulphtate)and distilled.Veratrole is obtained as oil.Yield 52.75 g (84.1%).B.p.207°(1it.3b.p.207).

Vor- und nachgelagerte Produkte

Anbieter50 Anbieter

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: A dimethoxybenzene with the methoxy groups at ortho-positions.

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