기본 정보
- 표준 SMILES
COc1cc(CO)ccc1O- InChIKey
ZENOXNGFMSCLLL-UHFFFAOYSA-N- 분자식
- C8H10O3
- 평균 분자량
- 154.16 g/mol
- 단동위원소 질량
- 154.06299418
개요
Vanillyl alcohol is a monomethoxybenzene that is 2-methoxyphenol substituted by a hydroxymethyl group at position 4. It has a role as a plant metabolite. It is a member of guaiacols and a member of benzyl alcohols.
이름 및 식별자
- 우선 이름
- Vanillyl alcohol
- IUPAC
- 4-(hydroxymethyl)-2-methoxyphenol
- 현지명
- 4-히드록시-3-메톡시벤질 알콜
- 영어명
- Vanillyl alcohol
- 분자식
- C8H10O3
- 분자량
- 154.16
이름 및 동의어
Vanillyl alcohol498-00-04-Hydroxy-3-methoxybenzyl alcohol4-(Hydroxymethyl)-2-methoxyphenolVanillin alcoholVanillic alcohol4-Hydroxy-3-methoxybenzenemethanolFEMA No. 3737X7EA1JUA6MNSC-3993DTXSID20198074V0018
이름 더 보기
4-하이드록시-3-메톡시벤질알코올4-히드록시-3-메톡시벤질알콜4-하이드록시-3-메톡시벤질 알코올FEMA 3737VanillylVanillinolVANILLYL ALCOHOL(RG)4-Hydroxy-3-Methoxybenze-neMenthanol4-HYDROXY-3-METHOXYBENZYL ALCOHOL (VANILLYL ALCOHOL)
CHEBI:18353V-0018RefChem:901716DTXCID50120565207-852-4Benzenemethanol, 4-hydroxy-3-methoxy-vanillol4-Hydroxy-3-methoxyphenylmethanol
데이터베이스 식별자
- CAS
498-00-0- PubChem CID
- 62348
- DTXSID
DTXSID20198074- ChEMBL
CHEMBL4297450- ChEBI
CHEBI:18353- UNII
- X7EA1JUA6M
- EC Number
- 207-852-4
- Nikkaji
- J28.483A
물성
구조 계산 물성
- XLogP
- 0
- 극성 표면적
- 49.7 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 116
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
PolymersOther Classes -> Alcohols and Polyols, Other
LogP0.420
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
2 mg/mL at 20 °C
soluble in hot water, organic solvents, oils
soluble (in ethanol)
Boiling Point
312.00 to 313.00 °C. @ 760.00 mm Hg
(decomposes at the melting point)
Melting Point114 - 115 °C
Physical Description
Off-white powder; [Alfa Aesar MSDS]
Solid
white or colourless crystals with a mild, sweet, balsamic, vanilla-like odour
물리화학적 성질
- 녹는점
- 110 · 110-117 °C (lit.)
- 끓는 점
- 237.52 °C · 237.52°C (rough estimate)
- 밀도
- 1.169 · 1.1690 (rough estimate)
- 굴절률
- 1.462 · 1.4620 (estimate)
- FEMA
- 3737 · 3737 | VANILLYL ALCOHOL
- 저장 조건
- Inert atmosphere,Room Temperature
- 용해도
- 메탄올에 용해됨
- 물리적 상태
- 미세 결정성 분말
- 산도 계수 (pKa)
- 9.75 · 9.75±0.18(Predicted)
- 색상
- 미색부터 베이지까지
- 냄새
- 100 %에서 · 100.00%에서. 달콤한 크리미 바닐라 카라멜 코코넛 그레이엄 크래커 통카 밀키 파우더리
- 냄새 유형
- 크림 같은
- 생물학적 소스
- synthetic
- 수용성
- 95 % · 95% 에탄올(5%), 물, 오일에 용해됩니다.
- JECFA Number
- 886 · 886
- BRN
- 1910044 · 1910044
- Henry's Law Constant
- 9.6 · 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
- 0.42 · 0.42
- NIST
- 4 · 4-Hydroxy-3-methoxybenzyl alcohol(498-00-0)
화학적 성질
crystalline white to off-white powder
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 58.6% (82 of 140) of all reports.
Warning
H315 (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.
유해성 정보
Regulatory Information
Chemical: Benzenemethanol, 4-hydroxy-3-methoxy
Commission 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/34654
Benzenemethanol, 4-hydroxy-3-methoxy-: 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] A skin and strong eye irritant; [Alfa Aesar MSDS] See Vanillin.
Hazard Classes and CategoriesSkin Irrit. 2 (40.7%)
안전 데이터
- wgk
- 3
- HS 번호
- 29095090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 위험 참고 사항
- Irritant
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
UsesUsed as a flavoring agent; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
응용 분야
개요4-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.
용도Used as a flavoring agent. Other possible uses, vanilla, coconut, cream and other dairy nuances, coumarin.
일반 설명Vanillyl alcohol belongs to the phenolic group of compounds which are widely used as oxidants in food products.
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하류 제품
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