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4-이소프로필페놀

4-Isopropylphenol

HCID 7465
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인쇄 미리보기
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
99-89-8
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

4-Isopropylphenol99-89-8P-ISOPROPYLPHENOLp-CumenolAustralol4-(Propan-2-Yl)PhenolPhenol, 4-(1-methylethyl)-1-Hydroxy-4-isopropylbenzene4-propan-2-ylphenolProdox 133para-isopropylphenolDTXSID5042299
이름 더 보기
4-이소프로필페놀4-(1-methylethyl)-PhenolNSC 1888prodox1334-Isopropylphe4-HYDROXYCUMOLp-Hydroxycumene
9F59JOO816NSC-1888DTXCID3022299CHEBI:167172RefChem:524344202-798-84-(1-Methylethyl)phenol4-Hydroxycumene

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

Chemical ClassesOther Classes -> Phenols
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (4-Isopropylphenol) -> IFRA transparency List
LogP · 2건

2.90

2.9

Flavoring AgentsEU Flavoring substances
Endocrine DisruptorsPotential endocrine disrupting compound
Boiling Point222.00 to 223.00 °C. @ 760.00 mm Hg
Melting Point62.3 °C
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical Description · 2건

Light yellow crystalline solid; [Sigma-Aldrich MSDS]

Solid

Collision Cross Section134.1 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID5042299]

안전 및 규제

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

GHS 분류

GHS Classification · 4건

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 · 4건

Chemical: Phenol, 4-(1-methylethyl)-

Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

REACH registered substance: p-isopropylphenol (EC: 202-798-8)

Phenol, 4-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Propyl and butyl phenols
Hazards Summary · 1건

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.

Hazard Classes and CategoriesAcute Tox. 4 (100%)

독성 정보

Adverse EffectsDermatotoxin - Skin burns.
Toxicity Summary · 1건

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).

화학 및 산업

약리 정보

Metabolism/Metabolites4-Isopropylphenol has known human metabolites that include (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-propan-2-ylphenoxy)oxane-2-carboxylic acid.
Cellular LocationsMembrane

용도 및 제조

Use ClassificationFragrance Ingredients
General Manufacturing InformationPhenol, 4-(1-methylethyl)-: ACTIVE

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

4-이소프로페닐페놀4-이소프로필페녹시아세트산3-포밀-6-이소프로필크로몬4-이소프로필카테콜2-(4-Isopropylphenoxy)benzaldehyde

관련 반응

76건
반응 기록 만들기
HRID 67802 반응식
HRID 67802생성물로uspto-grants-1982_08
HRID 131793 반응식
HRID 131793반응물로uspto-grants-2008_06
HRID 137060 반응식
HRID 137060반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 174239 반응식
HRID 174239반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 181415 반응식
HRID 181415반응물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 185403 반응식
HRID 185403반응물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 195348 반응식
HRID 195348반응물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 209692 반응식
HRID 209692반응물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)
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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

Environmental Fate/Exposure Summary · 1건

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
2907199090
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

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.