시린잘데하이드
시린잘데하이드 · 시링알데하이드 · 시링알데히드 · 4-HYDROXY-3,5-DIMETHOXYBENZALDEHYDE · Benzaldehyde, 4-hydroxy-3,5-dimethoxy- · 3,5-DIMETHOXY-4-HYDROXYBENZALDEHYDE · Lilac aldehyde · SYRINGIC ALDEHYDE
식별자 및 물리적 특성
| CAS No. | 134-96-3 |
|---|---|
| 분자식 | C9H10O4 |
| 평균 분자량 | 182.17 g/mol |
| 단동위원소 질량 | 182.0579088 g/mol |
| SMILES | COc1cc(C=O)cc(OC)c1O |
| InChIKey | KCDXJAYRVLXPFO-UHFFFAOYSA-N |
| PubChem CID | 8655 |
| ChEMBL | CHEMBL225303 |
| ChEBI | CHEBI:67380 |
| EC No. | 205-167-5 |
| DTXSID | DTXSID2059643 |
| 현지명 | 시린잘데하이드 |
화학 및 물리적 성질
| XLogP | 0 |
|---|---|
| 극성 표면적 | 55.8 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 157 |
| 용해도 | Insoluble in waterSoluble (in ethanol)에 용해됨클로로포름, 메탄올 (약간 용해됨) |
| Physical Description | Pale yellow solid[Merck Index]Very pale green needlesAlcoholic aroma |
| Kovats Retention Index | 1652165416171624.2289.61670.31662166916671643166416581662.81659.52934293029042907.3 |
| 녹는점 | 110-113 °C(lit.) |
| 끓는 점 | 192-193 °C14 mm Hg(lit.) |
| 밀도 | 1.013 |
| 굴절률 | 1.4500 (estimate) |
| FEMA | 4049 | 4-HYDROXY-3,5,-DIMETHOXY BENZALDEHYDE |
| 인화점 | 192-193°C/14mm |
| 저장 조건 | Keep in dark place,Sealed in dry,Room Temperature |
| 물리적 상태 | 결정성 분말 |
| pKa(산도 계수) | 7.80±0.23(Predicted) |
| 색상 | 연한 황록색~갈색 |
| 냄새 | 100.00%에서. 마일드 플라스틱 우디 통카 스위트 |
| 향취 유형 | 녹색 |
| 생물학적 소스 | synthetic |
| 용해도 | 매우 드물게 용해됨 |
| Merck | 14,9015 |
| JECFA Number | 1878 |
| BRN | 784514 |
| 헨리 상수 | 3.7×105 mol/(m3Pa) at 25℃, McFall et al. (2020) |
| 안정성 | 흡습성 |
| 주요 응용 | 청소용품화장품향료 및 향음식 및 음료개인 위생 관리 |
| InChI | 1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 |
| InChIKey | KCDXJAYRVLXPFO-UHFFFAOYSA-N |
| SMILES | COc1cc(C=O)cc(OC)c1O |
| LogP(분배 계수) | 1.30 |
| NIST | Benzaldehyde, 4-hydroxy-3,5-dimethoxy-(134-96-3) |
| EPA | Syringaldehyde (134-96-3) |
안전 및 규제
| GHS 분류 | WarningH302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (> 99.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1484 reports by companies from 18 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 규제 정보 | Chemical: Benzaldehyde, 4-hydroxy-3,5-dimethoxy-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 22-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/23123Benzaldehyde, 4-hydroxy-3,5-dimethoxy-: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | Causes altered sleep time (including change in righting reflex) in intraperitoneal lethal-dose studies of mice (LD50 = 1,000 mg/kg)[RTECS] Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritant[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (97.6%)Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (> 99.9%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | CU5760000 |
| 관세 코드 | 29124900 |
| 위험 문구(R) | 22-36/37/38 |
| 위험 표시 | Xn,Xi |
| 안전 문구(S) | 26-37/39-36 |
| 위험 참고 사항 | Irritant |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
개요
Syringaldehyde is an important constituent of many plant isolates and has widespread occurrence in wood products. It can be easily converted to trimethoxy-benzaldehyde which is an essential intermediate of the antibacterial drug trimethoprim. It is also used in the colorimetric determination of free chlorine in water.
출처
Reported found in pineapple, beer, wine, grape brandy, rum, many different whisky products, sherry, roasted barley and hardwood smoke
용도
Syringaldehyde is used in biological studies for the isolation and structural characterization of milled wood lignin, dioxane lignin, and cellulolytic lignin preparation from Brewer''s spent grain.
일반 설명
Syringaldehyde is an aromatic phenolic aldehyde and a degradation product of lignin. It exhibits antioxidant activity and is reported to inhibit prostaglandin synthetase enzyme. The synthetic form of syringaldehyde is commercially used in pharmaceuticals, food, cosmetics, textiles, pulp and paper industries.
제조 및 합성 방법
제조 방법
Vanillin is converted to 5-iodovanillin, which is treated with sodium methoxide to form 4-hydroxy-3,5- dimethyxybenzaldehyde.