2,6-디-tert-부틸벤조퀴논

2,6-디-tert-부틸벤조퀴논 · 2,5-Cyclohexadiene-1,4-dione, 2,6-bis(1,1-dimethylethyl)- · DBQ · 2,6-DI-TERT-BUTYL-1,4-BENZOQUINONE · BHT-Q · 2,6-Di-tert-butylbenzoquinone · 2,6-Di-tert-butylcyclohexa-2,5-diene-1,4-dione · BHT-quinone

https://huagongshe.com/ko/chemical/12867

식별자 및 물리적 특성

CAS No.	719-22-2
분자식	C14H20O2
평균 분자량	220.31 g/mol
단동위원소 질량	220.14632988 g/mol
SMILES	CC(C)(C)C1=CC(=O)C=C(C(C)(C)C)C1=O
InChIKey	RDQSIADLBQFVMY-UHFFFAOYSA-N
PubChem CID	12867
ChEMBL	CHEMBL3185121
ChEBI	CHEBI:89187
EC No.	211-946-0
DTXSID	DTXSID7021493
현지명	2,6-디-tert-부틸벤조퀴논

화학 및 물리적 성질

XLogP	3.4
극성 표면적	34.1
수소 결합 공여자 수	0
수소 결합 수용자 수	2
회전 가능 결합 수	2
무거운 원자 수	16
형식 전하	0
복잡도	359
물질 분류	Other Classes -> Aromatic KetonesAntioxidant
SpringerMaterials Properties	Chemical shift
LogP(분배 계수)	log Kow = 4.42
Color/Form	Yellow crystals
녹는점	65-67 °C65-67 °C(lit.)
증기압	0.000411 [mmHg]
Physical Description	Yellow solid[HSDB] Orange crystalline powder[MSDSonline]
끓는 점	75-80 °C (0.7 mmHg)
밀도	1.0106 (rough estimate)
굴절률	1.4970 (estimate)
인화점	>110°(230°F)
저장 조건	Amber Vial, -20°C Freezer, Under inert atmosphere
용해도	클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태	결정 또는 결정성 분말
색상	주황색에서 갈색으로
용해도	물에 불용성.
BRN	1911512
헨리 상수	6.2×102 mol/(m3Pa) at 25℃, HSDB (2015)
안정성	감광성
InChI	1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3
InChIKey	RDQSIADLBQFVMY-UHFFFAOYSA-N
SMILES	CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C
NIST	2,5-Cyclohexadiene-1,4-dione, 2,6-bis(1,1-dimethylethyl)-(719-22-2)
EPA	2,6-Di-tert-butylbenzoquinone (719-22-2)

화학적 성질

ORANGE TO BROWN CRYSTALS OR CRYSTALLINE POWDER

안전 및 규제

GHS 분류	WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 요약	An irritantEffects in high-dose animal studies include ulceration of the nasal septum and hemorrhage[MSDSonline] See Quinone.
Hazard Classes and Categories	Skin Irrit. 2 (100%)
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.
환경 거동	TERRESTRIAL FATE: Based on a recommended classification scheme(3), an estimated Koc value of 6000(SRC), determined from a measured log Kow(2) and a recommended regression-derived equation(1), indicates that suggests that 2,6-di-t-butyl-p-benzoquinone will be essentially immobile in soil(3). In an unconfined aquifer, however, 2,6-di-t-butyl-p-benzoquinone was transported an estimated 2710 meters over a 43 year period(2,4). 2,6-Di-t-butyl-p-benzoquinone is not expected to volatilize from moist soil surfaces based on an estimated Henry's Law constant of 1.6X10-8 atm-cu m/mole(5,SRC). It may, however, volatilize from the surface of dry soils given an estimated vapor pressure of 4.1X10-4 mm Hg(6,SRC). Incomplete information is available regarding the biodegradation potential of 2,6-di-t-butyl-p-benzoquinoneRhine River water which was subjected to bank filtration had lower concentrations of 2,6-di-t-butyl-p-benzoquinone than the original water(7). Adsorption to soil however, was not measured(7,SRC)).AQUATIC FATE: 2,6-Di-t-butyl-p-benzoquinone should adsorb to suspended solids and organic matter in the water column based on an estimated Koc of 6100(1,SRC) from an experimental log Kow(2) and a suggested classification scheme(3). 2,6-Di-t-butyl-p-benzoquinone (at 0.3 ug/L) had a half-life in Rhine River water of 3.4 daysmeasurements were made at Lobith and 24.5 hours later at Gorinchem(4). Loss of this compound during this stretch of river may have been due to adsorption to particulates or to biodegradation(4,SRC). An estimated BCF value of 1400(1,SRC), from an experimental log Kow(2), suggests that 2,6-di-t-butyl-p-benzoquinone will bioconcentrate in aquatic organisms. This compound has been detected in fish from the Great Lakes(5). 2,6-Di-t-butyl-p-benzoquinone is not expected to volatilize from water surfaces based on an estimated Henry's Law constant of 1.6X10-8 atm-cu m/mole(SRC) using a fragment constant estimation method(6).

용도

2.6-Di-tert-butyl-p-benzoquinone was used as a treatment agent to improve germination, plant health and yield.