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4-히드록시벤즈알데히드

4-Hydroxybenzaldehyde

HCID 126
새 노트새 반응견적 요청하기
인쇄 미리보기
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
123-08-0
표준 SMILES
O=Cc1ccc(O)cc1
InChIKey
RGHHSNMVTDWUBI-UHFFFAOYSA-N
분자식
C7H6O2
평균 분자량
122.12 g/mol
단동위원소 질량
122.03677943

개요

4-hydroxybenzaldehyde is a hydroxybenzaldehyde that is benzaldehyde substituted with a hydroxy group at position C-4. It has a role as an EC 1.14.17.1 (dopamine beta-monooxygenase) inhibitor, a mouse metabolite and a plant metabolite.

이름 및 식별자

우선 이름
4-Hydroxybenzaldehyde
IUPAC
4-hydroxybenzaldehyde
현지명
4-히드록시벤즈알데히드
영어명
4-Hydroxybenzaldehyde
분자식
C7H6O2
분자량
122.12

이름 및 동의어

4-hydroxybenzaldehydep-Hydroxybenzaldehyde123-08-04-Formylphenolp-FormylphenolBenzaldehyde, 4-hydroxy-p-OxybenzaldehydeParahydroxybenzaldehydePara-HydroxybenzaldehydeFEMA NO. 3984NSC-2127O1738X3Y38
이름 더 보기
4-하이드록시벤즈알데하이드4-히드록시벤즈알데히드P-하이드록시벤즈알데하이드P-히드록시벤즈알데히드PHBPARA HYDROXY BENZALDEHYDEFEMA 39844-Hydroxybenzaldehyde ,99%Hydroxy benzaldehyd
DTXSID8059552CHEBI:17597RefChem:99272DTXCID7033787204-599-14-Hydroxy benzaldehydeBenzaldehyde, p-hydroxy-4-HYDROXY-BENZALDEHYDE

데이터베이스 식별자

CAS
123-08-0
PubChem CID
126
DTXSID
DTXSID8059552
ChEMBL
CHEMBL14193
ChEBI
CHEBI:17597
UNII
O1738X3Y38
EC Number
204-599-1
Nikkaji
J1.156.979J、J43.312H

물성

구조 계산 물성

XLogP
1.4
극성 표면적
37.3 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
2
회전 가능 결합 수
1
무거운 원자 수
9
형식 전하
0
복잡도
93.1

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Benzaldehydes
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Fragrances · 2건

Fragrance Ingredient (4-Hydroxybenzaldehyde) -> IFRA transparency List

Fragrance

LogP · 2건

1.35

1.35

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility · 3건

8.45 mg/mL at 25 °C

slightly soluble in water; soluble in organic solvents

freely soluble (in ethanol)

Endocrine DisruptorsPotential endocrine disrupting compound
Boiling Point310.00 to 311.00 °C. @ 760.00 mm Hg
Melting Point

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 2건

Not Classified

Aggregated GHS information provided per 1647 reports by companies from 13 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 5건

Chemical: Benzaldehyde, 4-hydroxy-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Benzaldehyde, 4-hydroxy- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzaldehyde, 4-hydroxy- 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: 4-hydroxybenzaldehyde (EC: 204-599-1)

4-Hydroxybenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Aldrich MSDS]
Hazard Classes and CategoriesNot Classified

안전 데이터

wgk
2
tsca
TSCA listed
rtecs
CU6475000
독성
LD50 orally in Rabbit: 2250 mg/kg
HS 번호
29124900
risk_code
36/37/38-R36/37/38
hazard_code
Xi

화학 및 산업

용도 및 제조

UsesPresent in many plants in small amounts; [Merck Index] Used as flavoring agent or adjuvant; [FDA] Used to make pharmaceuticals; [Hawley]
U.S. Production2023: 87,300 lb
Industry UsesIntermediate
Use Classification · 6건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information · 2건

All Other Basic Organic Chemical Manufacturing

Benzaldehyde, 4-hydroxy-: ACTIVE

응용 분야 · 4건

용도염료, 의약 및 향료 산업에 사용되는 중요한 중간체.

출처It is found as a volatile in several food products, including cherries, grapes, papayas, tomatoes, cheese, beer, rum, brandy, wine, tea and peanuts. Occurs in the form of esters in several plants, notably in wintergreen leaves and the bark of sweet birch.

용도4-Hydroxybenzaldehyde maintains bactericidal activity when tested against certain bacteria strains. It also displays antioxidant potential when analyzed through assay. It is widely used starting material for polymers and pharmaceuticals.

일반 설명4-hydroxybenzaldehyde occurs naturally in vanilla beans and is one of the keys contributors to the vanilla flavor.

제조 방법

p-Hydroxybenzaldehyde is prepared by heating sodium phenolate with carbon dioxide under pressure.

관련 반응

1,589건
반응 기록 만들기
HRID 783 반응식
HRID 783반응물로uspto-grants-1998_03
HRID 785 반응식
HRID 785반응물로uspto-grants-1998_03
HRID 3025 반응식
HRID 3025반응물로uspto-grants-1998_03
HRID 4410 반응식
HRID 4410반응물로uspto-grants-1988_02
HRID 5744 반응식
HRID 5744반응물로uspto-grants-1993_09
HRID 6415 반응식
HRID 6415반응물로uspto-grants-1993_09
HRID 6420 반응식
HRID 6420반응물로uspto-grants-1993_09
HRID 7376 반응식
HRID 7376반응물로uspto-grants-2006_08
1 / 199 페이지

화합물 노트

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이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
더보기
새 노트새 반응견적 요청하기
117 °C
Physical Description · 4건

Dry Powder

Solid; Sublimes at atmospheric pressure without decomposition; [Merck Index] Light brown crystalline solid; [Aldrich MSDS]

Solid

Beige powder; vanillic/nutty odour

물리화학적 성질

녹는점
112 · 112-116 °C (lit.)
끓는 점
191 °C · 191°C 50mm
밀도
1 · 1,129 g/cm3
증기압
0.004 Pa · 0.004Pa at 25℃
굴절률
1.5105 · 1.5105 (estimate)
FEMA
3984 · 3984 | 4-HYDROXYBENZALDEHYDE
인화점
174 °C · 174°C
저장 조건
30 °C · Store below +30°C.
용해도
13.8 g/L · 13.8g/L
물리적 상태
결정성 분말
산도 계수 (pKa)
7.61 · 7.61(at 25℃)
색상
밝은 노란색에서 밝은 갈색까지
냄새
100 %에서 · 100.00%에서. 달콤한 견과류 아몬드 발삼 우디
냄새 유형
우디
생물학적 소스
synthetic
수용성
13 g/L · 13g/L(30℃)
Merck
14 · 14,4811
JECFA Number
956 · 956
BRN
471352 · 471352
Henry's Law Constant
1.9 · 1.9×104 mol/(m3Pa) at 25℃, Parsons et al. (1971)
안정성
흡습성
주요 응용
청소용품화장품향료 및 향음식 및 음료개인 위생 관리
화장품 원료 기능
향기향수
InChI
1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
InChIKey
RGHHSNMVTDWUBI-UHFFFAOYSA-N
SMILES
[H]C(=O)c1ccc(O)cc1
LogP
1.3 at · 1.3 at 23℃
NIST
4 · Benzaldehyde, 4-hydroxy-(123-08-0)
EPA
p-Hydroxybenzaldehyde (123-08-0)

화학적 성질

4-Hydroxybenzaldehyde is a yellow to light brown crystalline powder that has a very faint, sweet-woody-balsamic odor and a sweet taste with little or no other flavor impression. The odor is also reported as vanillic/nutty.

safety_code
26-36-24/25-37/39-S24/25
기존화학 물질
KE-20347
위험 참고 사항
Irritant/Air Sensitive
자연 발화 온도
450 °C
Hazard Classifications
Eye Dam. 1STOT SE 3
스토리지 클래스
11 - Combustible Solids

상·하류 제품 정보

상류 원료

클로랄아연 시아니드산소, 냉각된 액체클로로포름P-크레졸살리실 알데히드Cyanide, Quant Test Strips4-니트로톨루엔Efficient catalysts염산수산화나트륨글리옥실산Methanediol,1-[4-(acetyloxy)phenyl]-, 1,1-diacetate4-(TETRAHYDRO-PYRAN-2-YLOXY)-벤잘데하이드

하류 제품

4-히드록시-3-니트로벤즈알데히드트로글리타존4-[(3,4-DICHLOROBENZYL)OXY]벤잘데하이드4-N-데실록시벤잘데하이드N-(4-(Benzyloxy)benzylidene)-4-fluoroaniline2-(4-플루오로벤조일)-1-벤조푸란-5-카르발데하이드2,6-다이브로모-4-시아노페닐옥타노에이트4-Vinylphenol4-(2-클로로-6-플루오로벤질록시)벤잘데하이드3,4,5-트리메톡시벤즈알데히드4-[2-(다이메틸아미노)에톡시]벤잘데히드2-(4-Pentylbenzoyl)-1-benzofuran-5-carbaldehyde2-(4-클로로벤조일)-1-벤조푸란-5-카르발데하이드베타-(4-아세톡시페닐)프로피온산2-(4-브로모벤졸)-1-벤조푸란-5-카발데하이드2-BromobenzonitrileCiprofibrate4-사이아노페놀4-(2-히드록시에톡시)벤즈알데히드아니스알데히드4-(4-플루오로벤질록시)벤잘데하이드2-(4-Methoxybenzoyl)-1-benzofuran-5-carbaldehyde패스트그린FCF4-(4-히드록시페닐)-2-부타논
추가 설명 · 1건

정의ChEBI: 4-hydroxybenzaldehyde is a hydroxybenzaldehyde that is benzaldehyde substituted with a hydroxy group at position C-4. It has a role as a plant metabolite, a mouse metabolite and an EC 1.14.17.1 (dopamine beta-monooxygenase) inhibitor.