4-히드록시-3-메톡시벤질 알콜
4-하이드록시-3-메톡시벤질알코올 · 4-히드록시-3-메톡시벤질알콜 · 4-하이드록시-3-메톡시벤질 알코올 · 4-HYDROXY-3-METHOXYBENZYL ALCOHOL · Vanillin alcohol · FEMA 3737 · vanillol · Vanillyl
식별자 및 물리적 특성
| CAS No. | 498-00-0 |
|---|---|
| 분자식 | C8H10O3 |
| 평균 분자량 | 154.16 g/mol |
| 단동위원소 질량 | 154.06299418 g/mol |
| SMILES | COc1cc(CO)ccc1O |
| InChIKey | ZENOXNGFMSCLLL-UHFFFAOYSA-N |
| PubChem CID | 62348 |
| ChEMBL | CHEMBL4297450 |
| ChEBI | CHEBI:18353 |
| EC No. | 207-852-4 |
| DTXSID | DTXSID20198074 |
| 현지명 | 4-히드록시-3-메톡시벤질 알콜 |
화학 및 물리적 성질
| XLogP | 0 |
|---|---|
| 극성 표면적 | 49.7 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 116 |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| Polymers | Other Classes -> Alcohols and Polyols, Other |
| LogP(분배 계수) | 0.420 |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 향미제 | EU Flavoring substances |
| 용해도 | 2 mg/mL at 20 °Csoluble in hot water, organic solvents, oilssoluble (in ethanol)메탄올에 용해됨 |
| 끓는 점 | 312.00 to 313.00 °C. @ 760.00 mm Hg(decomposes at the melting point)237.52°C (rough estimate) |
| 녹는점 | 114 - 115 °C110-117 °C (lit.) |
| Physical Description | Off-white powder[Alfa Aesar MSDS]Solidwhite or colourless crystals with a mild, sweet, balsamic, vanilla-like odour |
| 밀도 | 1.1690 (rough estimate) |
| 굴절률 | 1.4620 (estimate) |
| FEMA | 3737 | VANILLYL ALCOHOL |
| 저장 조건 | Inert atmosphere,Room Temperature |
| 물리적 상태 | 미세 결정성 분말 |
| pKa(산도 계수) | 9.75±0.18(Predicted) |
| 색상 | 미색부터 베이지까지 |
| 냄새 | 100.00%에서. 달콤한 크리미 바닐라 카라멜 코코넛 그레이엄 크래커 통카 밀키 파우더리 |
| 향취 유형 | 크림 같은 |
| 생물학적 소스 | synthetic |
| 용해도 | 95% 에탄올(5%), 물, 오일에 용해됩니다. |
| JECFA Number | 886 |
| BRN | 1910044 |
| 헨리 상수 | 9.6×104 mol/(m3Pa) at 25℃, McFall et al. (2020) |
| 안정성 | 안정적인. 강한 산화제, 강산과 호환되지 않습니다. |
| InChI | 1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3 |
| InChIKey | ZENOXNGFMSCLLL-UHFFFAOYSA-N |
| SMILES | COc1cc(CO)ccc1O |
| LogP(분배 계수) | 0.42 |
| NIST | 4-Hydroxy-3-methoxybenzyl alcohol(498-00-0) |
화학적 성질
crystalline white to off-white powder
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 58.6% (82 of 140) of all reports.WarningH315 (40.7%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 140 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Benzenemethanol, 4-hydroxy-3-methoxyCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 29-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/34654Benzenemethanol, 4-hydroxy-3-methoxy-: 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] A skin and strong eye irritant[Alfa Aesar MSDS] See Vanillin. |
| Hazard Classes and Categories | Skin Irrit. 2 (40.7%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29095090 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36 |
| 위험 참고 사항 | Irritant |
| 저장 분류 | 11 - Combustible Solids |
용도
개요
4-hydroxy-3-methoxybenzyl alcohol (also known as vanillyl alcohol) is often used as a deodorant component that is active in preventing the formation of body odor. It can also be used as a flavoring agent. Recent studies have also demonstrated that it has certain pharmacological effects. For example, it has been confirmed that it has certain neuro-protective effects through suppressing the oxidative stress and anti-apoptotic activity in toxin-induced dopaminergic MN9D cells, making it a potential candidate for the treatment of neurodegenerative diseases such as Parkinson’s disease.
용도
Used as a flavoring agent. Other possible uses, vanilla, coconut, cream and other dairy nuances, coumarin.
일반 설명
Vanillyl alcohol belongs to the phenolic group of compounds which are widely used as oxidants in food products.