1,2-디메톡시벤젠
Veratrole
기본 정보
- CAS
91-16-7- 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
- 형식 전하
- 0
- 복잡도
- 81.3
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Ethers, Other
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
FragrancesFragrance Ingredient (1,2-Dimethoxybenzene) -> IFRA transparency List
LogP
1.60
1.79
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
1.082-1.086
1.081 @25 °C
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water
soluble (in ethanol)
Boiling Point
206.00 °C. @ 760.00 mm Hg
206-207 °C
206 °C @760 [mm Hg]
Melting Point22.5 °C
Vapor Pressure0.47 [mmHg]
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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 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
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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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)
REACH registered substance: Veratrole (EC: 202-045-3)
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
Acute Tox. 4 (100%)
Acute toxicity (Oral) - Category 4
안전 및 보호
Protective Action Criteria (PAC)
2.7 [mg/m3]
29 [mg/m3]
180 [mg/m3]
안전 데이터
- wgk
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
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Benzene, 1,2-dimethoxy-: ACTIVE
응용 분야
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
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).
관련 반응
295건
화합물 노트
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