1,2-디메톡시벤젠
1,2-디메톡시벤젠 · 베라트롤 · VERATROLE · Benzene, 1,2-dimethoxy- · VERATROL · ODMB · Veretrole · Synthol
식별자 및 물리적 특성
| CAS No. | 91-16-7 |
|---|---|
| 분자식 | C8H10O2 |
| 평균 분자량 | 138.16 g/mol |
| 단동위원소 질량 | 138.06807956 g/mol |
| SMILES | COc1ccccc1OC |
| InChIKey | ABDKAPXRBAPSQN-UHFFFAOYSA-N |
| PubChem CID | 7043 |
| ChEMBL | CHEMBL1668603 |
| ChEBI | CHEBI:59114 |
| EC No. | 202-045-3 |
| DTXSID | DTXSID7047065 |
| 현지명 | 1,2-디메톡시벤젠 |
화학 및 물리적 성질
| XLogP | 1.6 |
|---|---|
| 극성 표면적 | 18.5 |
| 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 |
| 물질 분류 | Other Classes -> Ethers, Other |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| 향료 | Fragrance Ingredient (1,2-Dimethoxybenzene) -> IFRA transparency List |
| LogP(분배 계수) | 1.60 |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 1.082-1.0861.081 @25 °C1.084 g/mL at 25 °C(lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | Insoluble in watersoluble (in ethanol)6.69g/l 불용성 |
| 끓는 점 | 206.00 °C. @ 760.00 mm Hg206-207 °C206 °C @760 [mm Hg]206-207 °C(lit.) |
| 녹는점 | 22.5 °C15 °C(lit.) |
| 증기압 | 0.47 [mmHg]0.63 hPa (25 °C) |
| 굴절률 | 1.533-1.536n20/D 1.533(lit.) |
| FEMA | 3799 | 1,2-DIMETHOXYBENZENE |
| 인화점 | 189 °F |
| 저장 조건 | Store below +30°C. |
| 물리적 상태 | 가루 |
| 색상 | 흰색에서 크림색으로 |
| 냄새 | 디프로필렌 글리콜 중 1.00%. 달콤하고 크리미한 바닐라 페놀릭 머스티 |
| 향취 유형 | 바닐라 |
| 생물학적 소스 | synthetic |
| 용해도 | 알코올, 디에틸 에테르, 아세톤 및 메탄올에 용해됩니다. 물에 약간 용해됩니다. |
| Merck | 14,9956 |
| JECFA Number | 1248 |
| BRN | 1364621 |
| 유전율 | 4.0899999999999999 |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3 |
| InChIKey | ABDKAPXRBAPSQN-UHFFFAOYSA-N |
| SMILES | COc1ccccc1OC |
| LogP(분배 계수) | 1.75-2.22 at 25℃ |
| NIST | Benzene, 1,2-dimethoxy-(91-16-7) |
| EPA | Veratrole (91-16-7) |
화학적 성질
Colorless crystals or liquid. Soluble in alcohol and ether; slightly soluble in water.
안전 및 규제
| GHS 분류 | WarningH302 (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.H302: Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| 규제 정보 | Chemical: Benzene, 1,2-dimethoxy-Commission Regulation (EC) No 1565/2000 (Repealed by Com.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/11095Veratrole: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | Safe when used as a flavoring agent in food[JECFA] An irritantHarmful by ingestion[Alfa Aesar MSDS] See Anisole. |
| Hazard Classes and Categories | Acute Tox. 4 (100%)Acute toxicity (Oral) - Category 4 |
| Protective Action Criteria (PAC) | 2.7 [mg/m3]29 [mg/m3]180 [mg/m3] |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | CZ6475000 |
| 독성 | LD50 in rats, mice (mg/kg): 1360, 2020 orally (Jenner) |
| 관세 코드 | 29093090 |
| 위험 문구(R) | 22-20/21/22 |
| 위험 표시 | Xn |
| 안전 문구(S) | 36-23-24/25 |
용도
출처
Reported 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.
용도
1,2-Dimethoxybenzene was used to investigate the electroantennogram response of vine weevil, Otiorhynchus sulcatus to plant volatiles.
일반 설명
1,2-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 및 합성 방법
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).