4-히드록시벤즈알데히드
4-하이드록시벤즈알데하이드 · 4-히드록시벤즈알데히드 · P-하이드록시벤즈알데하이드 · P-히드록시벤즈알데히드 · 4-HYDROXYBENZALDEHYDE · PHB · P-HYDROXYBENZALDEHYDE · PARA HYDROXY BENZALDEHYDE
식별자 및 물리적 특성
| CAS No. | 123-08-0 |
|---|---|
| 분자식 | C7H6O2 |
| 평균 분자량 | 122.12 g/mol |
| 단동위원소 질량 | 122.03677943 g/mol |
| SMILES | O=Cc1ccc(O)cc1 |
| InChIKey | RGHHSNMVTDWUBI-UHFFFAOYSA-N |
| PubChem CID | 126 |
| ChEMBL | CHEMBL14193 |
| ChEBI | CHEBI:17597 |
| EC No. | 204-599-1 |
| DTXSID | DTXSID8059552 |
| 현지명 | 4-히드록시벤즈알데히드 |
화학 및 물리적 성질
| XLogP | 1.4 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 93 |
| LogP(분배 계수) | 1.35 |
| LogS | -0.96 |
| 용해도 | 84508.45 mg/mL at 25 °Cslightly soluble in watersoluble in organic solventsfreely soluble (in ethanol)13.8g/L |
| 끓는 점 | 310310.00 to 311.00 °C. @ 760.00 mm Hg191°C 50mm |
| 녹는점 | 117117 °C112-116 °C (lit.) |
| Physical Description | Dry PowderSolidSublimes at atmospheric pressure without decomposition[Merck Index] Light brown crystalline solid[Aldrich MSDS]Beige powdervanillic/nutty odour |
| Ionization Efficiency | Positive1.132.7Agilent XCTElectrospray ionizationformic acid (5.3nM) |
| Dissociation Constants | 7.61 (at 25 °C) |
| Kovats Retention Index | 131113171308131813241318.61320.8130213231313.52958 |
| Collision Cross Section | 122.34 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]118.2 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]121.6 Ų [M-H]- |
| 밀도 | 1,129 g/cm3 |
| 증기압 | 0.004Pa at 25℃ |
| 굴절률 | 1.5105 (estimate) |
| FEMA | 3984 | 4-HYDROXYBENZALDEHYDE |
| 인화점 | 174°C |
| 저장 조건 | Store below +30°C. |
| 물리적 상태 | 결정성 분말 |
| pKa(산도 계수) | 7.61(at 25℃) |
| 색상 | 밝은 노란색에서 밝은 갈색까지 |
| 냄새 | 100.00%에서. 달콤한 견과류 아몬드 발삼 우디 |
| 향취 유형 | 우디 |
| 생물학적 소스 | synthetic |
| 용해도 | 13g/L(30℃) |
| Merck | 14,4811 |
| JECFA Number | 956 |
| BRN | 471352 |
| 헨리 상수 | 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(분배 계수) | 1.3 at 23℃ |
| NIST | 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 | Not ClassifiedReported as not meeting GHS hazard criteria by 1430 of 1647 companiesAggregated 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. |
|---|---|
| 규제 정보 | 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/26915Status: Active Update: 13-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/187404-Hydroxybenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| 유해성 요약 | Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritant[Aldrich MSDS] |
| Hazard Classes and Categories | Not Classified |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | CU6475000 |
| 독성 | LD50 orally in Rabbit: 2250 mg/kg |
| 관세 코드 | 29124900 |
| 위험 문구(R) | 36/37/38-R36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36-24/25-37/39-S24/25 |
| 기존화학 물질 | KE-20347 |
| 위험 참고 사항 | Irritant/Air Sensitive |
| 자연 발화 온도 | 450 °C |
| 위험 등급 | Eye Dam. 1STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
염료, 의약 및 향료 산업에 사용되는 중요한 중간체.
출처
It 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.
용도
4-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 설명
4-hydroxybenzaldehyde occurs naturally in vanilla beans and is one of the keys contributors to the vanilla flavor.
제조 및 합성 방법
제조 방법
p-Hydroxybenzaldehyde is prepared by heating sodium phenolate with carbon dioxide under pressure.