기본 정보
- 표준 SMILES
O=Cc1ccc(O)cc1- InChIKey
RGHHSNMVTDWUBI-UHFFFAOYSA-N- 분자식
- C7H6O2
- 평균 분자량
- 122.12 g/mol
- 단동위원소 질량
- 122.03677943
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-HydroxybenzaldehydeNSC-2127O1738X3Y38DTXSID8059552
이름 더 보기
4-하이드록시벤즈알데하이드4-히드록시벤즈알데히드P-하이드록시벤즈알데하이드P-히드록시벤즈알데히드PHBPARA HYDROXY BENZALDEHYDEFEMA 39844-Hydroxybenzaldehyde ,99%Hydroxy benzaldehyd
FEMA NO. 3984CHEBI:17597RefChem:99272DTXCID7033787204-599-14-Hydroxy benzaldehyde4-HYDROXY-BENZALDEHYDEBenzaldehyde, p-hydroxy-
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
실험 및 물리화학적 성질
LogP
1.35
1.35
LogS-0.96
Solubility
8450
8.45 mg/mL at 25 °C
slightly soluble in water; soluble in organic solvents
freely soluble (in ethanol)
Boiling Point
310
310.00 to 311.00 °C. @ 760.00 mm Hg
Melting Point
117
117 °C
Physical Description
Dry Powder
Solid; Sublimes at atmospheric pressure without decomposition; [Merck Index] Light brown crystalline solid; [Aldrich MSDS]
Solid
Beige powder; vanillic/nutty odour
Ionization Efficiency
Positive
1.13
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Dissociation Constants7.61 (at 25 °C)
Kovats Retention Index
1311；1317；1308；1318；1324；1318.6；1320.8；1320；1302；1318；1320；1323；1320；1313.5
2958
Collision Cross Section
122.34 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
118.2 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
121.6 Ų [M-H]-
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.
안전 및 규제
GHS 분류
GHS Classification
Not Classified；Reported as not meeting GHS hazard criteria by 1430 of 1647 companies
Aggregated GHS information provided per 1647 reports by companies from 13 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 1430 of 1647 reports by companies.；There are 12 notifications provided by 217 of 1647 reports by companies with hazard statement code(s).；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.
유해성 정보
Regulatory Information
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)
Status: Active Update: 23-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/26915；Status: Active Update: 13-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18740
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
규제 정보
Regulatory Information
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)
Status: Active Update: 23-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/26915；Status: Active Update: 13-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18740
4-Hydroxybenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard
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
- 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
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；2022: 31,800 lb；2021: 71,400 lb；2020: 63,500 lb
Industry UsesIntermediate
Use Classification
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
All Other Basic Organic Chemical Manufacturing
Benzaldehyde, 4-hydroxy-: ACTIVE
응용 분야
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.
상·하류 제품 정보
상류 원료
하류 제품
추가 설명
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.
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