Veratrole

HCID 7043CAS 91-16-7
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기본 정보

표준 SMILES
COc1ccccc1OC
InChIKey
ABDKAPXRBAPSQN-UHFFFAOYSA-N
분자식
C8H10O2
평균 분자량
138.16 g/mol
단동위원소 질량
138.06807956

개요

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

이름 및 식별자

우선 이름
Veratrole
IUPAC
1,2-dimethoxybenzene
현지명
1,2-디메톡시벤젠
영어명
1,2-Dimethoxybenzene
분자식
C8H10O2
분자량
138.16

이름 및 동의어

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP
1.6
극성 표면적
18.5 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
2
무거운 원자 수
10

실험 및 물리화학적 성질

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 · 2건

1.082-1.086

1.081 @25 °C

물리화학적 성질

녹는점
15 °C · 15 °C(lit.)
끓는 점
206 · 206-207 °C(lit.)
밀도
1.084 g/mL · 1.084 g/mL at 25 °C(lit.)
증기압
0.63 hPa · 0.63 hPa (25 °C)
FEMA
3799 · 3799 | 1,2-DIMETHOXYBENZENE
굴절률
20 · n20/D 1.533(lit.)

화학적 성질

Colorless crystals or liquid. Soluble in alcohol and ether; slightly soluble in water.

안전 및 규제

GHS 분류

GHS Classification · 6건

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]

유해성 정보

Regulatory Information · 5건

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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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 · 2건

Acute Tox. 4 (100%)

Acute toxicity (Oral) - Category 4

안전 및 보호

Protective Action Criteria (PAC) · 3건

2.7 [mg/m3]

29 [mg/m3]

180 [mg/m3]

안전 데이터

wgk
1
tsca
TSCA listed
rtecs
CZ6475000
독성
LD50 in rats, mice (mg/kg): 1360, 2020 orally (Jenner)
HS 번호
29093090
risk_code
22-20/21/22

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

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

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information · 2건

All Other Basic Organic Chemical Manufacturing

Benzene, 1,2-dimethoxy-: ACTIVE

응용 분야 · 3건

출처Reported 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.

용도1,2-Dimethoxybenzene was used to investigate the electroantennogram response of vine weevil, Otiorhynchus sulcatus to plant volatiles.

일반 설명1,2-Dimethoxybenzene reacts with Li{N(SO2CF3)2} to yield molecular crystal [Li{N(SO2CF3)2}{C6H4(OCH3)2}2] having solid-state lithium ion conductivity. It is a potential pollinator attractant of the nocturnal moth Hadena bicruris.

제조 방법 · 1건

Prepared 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).

상·하류 제품 정보

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
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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]

추가 설명

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

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