2,4,6-트라이메틸페놀

2,4,6-트라이메틸페놀 · 2,4,6-트리메틸페놀 · Phenol, 2,4,6-trimethyl- · MESITOL · mesito · HYDROXYMESITYLENE · 2-hydroxymesitylen · 2-Hydroxymesitylene

https://huagongshe.com/ko/chemical/10698

식별자 및 물리적 특성

CAS No.	527-60-6
분자식	C9H12O
평균 분자량	136.19 g/mol
단동위원소 질량	136.088815 g/mol
SMILES	Cc1cc(C)c(O)c(C)c1
InChIKey	BPRYUXCVCCNUFE-UHFFFAOYSA-N
PubChem CID	10698
ChEMBL	CHEMBL108930
ChEBI	CHEBI:196451
EC No.	208-419-2
DTXSID	DTXSID7022049
현지명	2,4,6-트라이메틸페놀

화학 및 물리적 성질

XLogP	2.7
극성 표면적	20.2
수소 결합 공여자 수	1
수소 결합 수용자 수	1
회전 가능 결합 수	0
무거운 원자 수	10
형식 전하	0
복잡도	99.3
물질 분류	Other Classes -> Phenols
SpringerMaterials Properties	13C nuclear magnetic resonance spectrum
향료	Fragrance Ingredient (2,4,6-Trimethylphenol) -> IFRA transparency List
LogP(분배 계수)	log Kow = 2.73
식품 첨가물	FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
향미제	EU Flavoring substances
Color/Form	NEEDLES
용해도	Very soluble in ether and ethanolWater solubility = 1.01X10+3 mg/l at 25 °C7.4 x 10 (-2) mol/l, at pH 5.1 and 25 °C.1.2 mg/mL at 25 °CSparingly soluble in waterSoluble (in ethanol)
끓는 점	220 °C220.00 °C. @ 760.00 mm Hg220-221 °C (76 mm Hg)220 °C(lit.)
Decomposition	When heated to decomposition it emits acrid smoke and irritating vapors.
녹는점	73 °C70-72 °C(lit.)
증기압	0.05 [mmHg]0.05 mm Hg at 25 °C3.86Pa at 25℃
밀도	0.9809 (estimate)
FEMA	4329 \| 2,4,6-TRIMETHYLPHENOL
굴절률	1.5148 (estimate)
인화점	220-221°C
저장 조건	under inert gas (argon)
물리적 상태	니들 크리스탈
pKa(산도 계수)	pK1:10.88 (25°C)
색상	베이지색
냄새	프로필렌 글리콜 중 0.10%. 순한 페놀 커피 찌꺼기
향취 유형	페놀성
생물학적 소스	synthetic
용해도	1.008g/L(25℃)
JECFA Number	2013
BRN	1859675
헨리 상수	3.8×100 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
주요 응용	향료 및 향
InChI	1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3
InChIKey	BPRYUXCVCCNUFE-UHFFFAOYSA-N
SMILES	Cc1cc(C)c(O)c(C)c1
LogP(분배 계수)	2.73 at 25℃
NIST	Phenol, 2,4,6-trimethyl-(527-60-6)
EPA	2,4,6-Trimethylphenol (527-60-6)

화학적 성질

BEIGE CRYSTALLINE NEEDLES

안전 및 규제

GHS 분류	DangerH314 (79.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P261, P264, P264+P265, P271, P273, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P332+P317, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 194 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.WarningH315: Causes skin irritation [Warning Skin corrosion/irritation]
규제 정보	Chemical: Phenol, 2,4,6-trimethyl-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Phenol, 2,4,6-trimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2,4,6-trimethyl- 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: 16-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/17922Phenol, 2,4,6-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard
유해성 요약	A corrosive substance that can cause injury to the skin, eyes, and respiratory tractInhalation may cause chemical pneumonitis[MSDSonline] See Phenol.
Hazard Classes and Categories	Skin Corr. 1B (79.4%)Skin corrosion/irritation - Category 2
처리 방법	SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.The following wastewater treatment technologies have been investigated for trimethylphenol: Activated carbon. /Trimethylphenol/
Personal Protective Equipment (PPE)	ORGANIC CANISTER MASKFACE SHIELDRUBBER GLOVES

제조 및 합성 방법

생산 방법

2,4,6-Trimethylphenol is the main product (more than 80%) of the gas phase alkylation of phenol with excess methanol (molar ratio 1 : 5) at 450 ℃ on magnesium oxide catalysts, which are doped with alkali or other metal oxides (e.g., V2O5, SrO). 2,6-Xylenol and 2,3,4,6-tetramethylphenol are the main byproducts.