Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
4-이소프로필페놀
4-이소프로필페놀 · P-CUMENOL · p-Isopropylphenol · 4-(1-methylethyl)-Phenol · NSC 1888 · prodox133 · Australol · Prodox 133
식별자 및 물리적 특성
| CAS No. | 99-89-8 |
|---|---|
| 분자식 | C9H12O |
| 평균 분자량 | 136.19 g/mol |
| 단동위원소 질량 | 136.088815 g/mol |
| SMILES | CC(C)c1ccc(O)cc1 |
| InChIKey | YQUQWHNMBPIWGK-UHFFFAOYSA-N |
| PubChem CID | 7465 |
| ChEMBL | CHEMBL29966 |
| ChEBI | CHEBI:167172 |
| EC No. | 202-798-8 |
| DTXSID | DTXSID5042299 |
| 현지명 | 4-이소프로필페놀 |
화학 및 물리적 성질
| XLogP | 2.9 |
|---|---|
| 극성 표면적 | 20.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 90.9 |
| 물질 분류 | Other Classes -> Phenols |
| SpringerMaterials Properties | Boiling point |
| 향료 | Fragrance Ingredient (4-Isopropylphenol) -> IFRA transparency List |
| LogP(분배 계수) | 2.90 |
| 향미제 | EU Flavoring substances |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 끓는 점 | 222.00 to 223.00 °C. @ 760.00 mm Hg212-213 °C (lit.) |
| 녹는점 | 62.3 °C59-61 °C (lit.) |
| Food Contact Substances | FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR |
| Physical Description | Light yellow crystalline solid[Sigma-Aldrich MSDS] |
| Collision Cross Section | 134.1 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID5042299] |
| 밀도 | 0.9900 |
| 증기 밀도 | >1 (vs air) |
| 굴절률 | 1.5228 |
| 인화점 | 108°C |
| 저장 조건 | Store at +2°C to +8°C. |
| 용해도 | 클로로포름, 아세트산에틸(약간 용해됨), 메탄올(약간 용해됨) |
| pKa(산도 계수) | 10.19±0.13(Predicted) |
| 물리적 상태 | 결정질 질량 또는 결정 |
| 색상 | 흰색에서 베이지색 갈색 |
| 냄새 | 디프로필렌 글리콜 중 1.00%. 우디 따뜻한 매운 약용 |
| 향취 유형 | 우디 |
| 용해도 | 물에 약간 용해되고 에탄올과 에틸 에테르에 용해됩니다. |
| BRN | 1363564 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3 |
| InChIKey | YQUQWHNMBPIWGK-UHFFFAOYSA-N |
| SMILES | CC(C)c1ccc(O)cc1 |
| LogP(분배 계수) | 2.900 |
| NIST | Phenol, 4-(1-methylethyl)-(99-89-8) |
| EPA | p-Isopropylphenol (99-89-8) |
화학적 성질
WHITE TO BEIGE CRYSTALLINE SOLID
안전 및 규제
| GHS 분류 | DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1430 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Phenol, 4-(1-methylethyl)-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 14-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24873Phenol, 4-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | Evaluation - Propyl and butyl phenols |
| 유해성 요약 | Causes altered sleep time (including change in righting reflex) and dyspnea in intraperitoneal lethal-dose studies of mice (LD50 = 250 mg/kg)[RTECS] Causes burnsInhalation may cause sensitization and corrosive injuries to upper respiratory tract and lungsHarmful by ingestion[Sigma-Aldrich MSDS] See p-tert-Butylphenol. |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| 유해 작용 | Dermatotoxin - Skin burns. |
| 독성 요약 | The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of 4-isopropylphenol as described in this fragrance ingredient safety assessment. The data for a read-across compound, p-cresol (CAS # 106-44-5), indicate that 4-isopropylphenol is not expected to be genotoxic. The calculated Margin of Exposure (MOE) for repeated dose and reproductive toxicity is greater than 100, based on data for p-cresol. Data for another read-across compound, thymol (CAS # 89-83-8), show no safety concerns for skin sensitization at current usage levels as a fragrance ingredient. An evaluation based on ultraviolet/visible (UV/Vis) spectra indicates that 4-isopropylphenol is not likely to cause photoirritation or photoallergenicity. The local respiratory toxicity was assessed using the Threshold of Toxicological Concern (TTC) for a Cramer Class I material, and the exposure to 4-isopropylphenol is below the TTC (1.4 mg/day). |
| Environmental Fate/Exposure Summary | The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of 4-isopropylphenol as described in this fragrance ingredient safety assessment. It was found not to be Persistent, Bioaccumulative, and Toxic (PBT) according to the International Fragrance Association (IFRA) Environmental Standards. Its risk quotients, calculated based on its current volume of use (VoU) in Europe and North America (i.e., Predicted Environmental Concentration/Predicted No Effect Concentration [PEC/PNEC]), are less than 1. |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | SL5950000 |
| 운송 번호(UN) | UN 2430 8/PG 3 |
| 관세 코드 | 29071900 |
| 위험 문구(R) | 22-34-43-52/53 |
| 위험 표시 | C |
| 안전 문구(S) | 26-36/37/39-45-61 |
| 포장분류 | III |
| 위험 등급 | 8Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Skin Corr. 1B |
| 기존화학 물질 | KE-21740 |
| 위험 참고 사항 | Corrosive/Harmful |
| 저장 분류 | 8B - Non-combustible corrosive hazardous materials |
용도
용도
4-Isopropylphenol is an Impurity of Propofol (P829750).
일반 설명
Sonochemical degradation of 4-Isopropylphenol has been studied.
제조 및 합성 방법
생산 방법
4-Isopropylphenol is produced: 1) by isolation from Eucalyptus polybractea oil.2) from Magnesium para-iso-propylphenyl-bromide by air oxidation.