기본 정보
- 표준 SMILES
CC(C)c1ccc(O)cc1- InChIKey
YQUQWHNMBPIWGK-UHFFFAOYSA-N- 분자식
- C9H12O
- 평균 분자량
- 136.19 g/mol
- 단동위원소 질량
- 136.088815
개요
4-isopropylphenol is a member of the class of phenols that is phenol which is carrying an isopropyl group at position 4. It has a role as a flavouring agent. It derives from a hydride of a cumene.
이름 및 식별자
- 우선 이름
- 4-Isopropylphenol
- IUPAC
- 4-propan-2-ylphenol
- 현지명
- 4-이소프로필페놀
- 영어명
- 4-Isopropylphenol
- 분자식
- C9H12O
- 분자량
- 136.19
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
99-89-8- PubChem CID
- 7465
- DTXSID
DTXSID5042299- ChEMBL
CHEMBL29966- ChEBI
CHEBI:167172- UNII
- 9F59JOO816
- EC Number
- 202-798-8
- Nikkaji
- J43.396I
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 20.2 Ų
- 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
실험 및 물리화학적 성질
Physical Description
Light yellow crystalline solid; [Sigma-Aldrich MSDS]
Solid
물리화학적 성질
- 녹는점
- 59 · 59-61 °C (lit.)
- 끓는 점
- 212 · 212-213 °C (lit.)
- 밀도
- 0.99 · 0.9900
- 증기 밀도
- 1 · >1 (vs air)
- 굴절률
- 1.5228 · 1.5228
- 인화점
- 108 °C · 108°C
- 저장 조건
- 2 °C · Store at +2°C to +8°C.
- 용해도
- 클로로포름, 아세트산에틸(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 10.19 · 10.19±0.13(Predicted)
- 물리적 상태
- 결정질 질량 또는 결정
- 색상
- 흰색에서 베이지색 갈색
- 냄새
- 1 % · 디프로필렌 글리콜 중 1.00%. 우디 따뜻한 매운 약용
- 냄새 유형
- 우디
- 수용성
- 물에 약간 용해되고 에탄올과 에틸 에테르에 용해됩니다.
- BRN
- 1363564 · 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
- 2.9 · 2.900
- NIST
- 4 · 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
GHS Classification
Danger
H302 (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.
유해성 정보
Regulatory Information
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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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/24873
Phenol, 4-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes altered sleep time (including change in righting reflex) and dyspnea in intraperitoneal lethal-dose studies of mice (LD50 = 250 mg/kg); [RTECS] Causes burns; Inhalation may cause sensitization and corrosive injuries to upper respiratory tract and lungs; Harmful by ingestion; [Sigma-Aldrich MSDS] See p-tert-Butylphenol.
독성 정보
Toxicity 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. 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.
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- SL5950000
- ridadr
- UN 2430 8/PG 3
- HS 번호
- 29071900
- risk_code
- 22-34-43-52/53
- hazard_code
- C
- safety_code
- 26-36/37/39-45-61
- 포장분류
- III
- 위험 등급
- 8
- 기존화학 물질
- KE-21740
- 위험 참고 사항
- Corrosive/Harmful
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Skin Corr. 1B
- 스토리지 클래스
- 8B - Non-combustible corrosive hazardous materials
화학 및 산업
약리 정보
용도 및 제조
응용 분야
용도4-Isopropylphenol is an Impurity of Propofol (P829750).
일반 설명Sonochemical degradation of 4-Isopropylphenol has been studied.
제조 방법
생산 방법4-Isopropylphenol is produced: 1) by isolation from Eucalyptus polybractea oil.2) from Magnesium para-iso-propylphenyl-bromide by air oxidation.
상·하류 제품 정보
하류 제품
추가 설명
정의ChEBI: 4-isopropylphenol is a member of the class of phenols that is phenol which is carrying an isopropyl group at position 4. It has a role as a flavouring agent. It derives from a hydride of a cumene.
관련 반응
연결된 노트
불러오는 중…