2,2,6-트리메틸-4H-1,3-다이옥신-4-온

2,2,6-트리메틸-4H-1,3-다이옥신-4-온 · TKD · 2,2,6-TRIMETHYL-1,3-DIOXIN-4-ONE · Diketton Acetone Adduct · DIKETENE ACETONE ADDUCT · 2,2,6-TRIMETHYL-1,3-DIOXEN-4-ONE · 2,2,6-TrimethyL · -4H-1,3-dioxin-4-one

https://huagongshe.com/ko/chemical/79368

식별자 및 물리적 특성

CAS No.	5394-63-8
분자식	C7H10O3
평균 분자량	142.15 g/mol
단동위원소 질량	142.06299418 g/mol
SMILES	CC1=CC(=O)OC(C)(C)O1
InChIKey	XFRBXZCBOYNMJP-UHFFFAOYSA-N
PubChem CID	79368
EC No.	226-403-3
DTXSID	DTXSID10202230
현지명	2,2,6-트리메틸-4H-1,3-다이옥신-4-온

화학 및 물리적 성질

XLogP	1.2
극성 표면적	35.5
수소 결합 공여자 수	0
수소 결합 수용자 수	3
회전 가능 결합 수	0
무거운 원자 수	10
형식 전하	0
복잡도	191
Physical Description	Clear dark brown liquidmp = 12-13 deg C[Sigma-Aldrich MSDS]
녹는점	12-13 °C(lit.)
끓는 점	~275 °C(lit.)
밀도	1.07 g/mL at 25 °C(lit.)
굴절률	n20/D 1.460(lit.)
인화점	67 °F
저장 조건	2-8°C
용해도	물: 불용성
물리적 상태	액체
색상	어두운 갈색
용해도	실질적으로 불용성
BRN	2408
InChI	InChI=1S/C7H10O3/c1-5-4-6(8)10-7(2,3)9-5/h4H,1-3H3
InChIKey	XFRBXZCBOYNMJP-UHFFFAOYSA-N
SMILES	O1C(C)=CC(=O)OC1(C)C

화학적 성질

Dark brown liquid

안전 및 규제

GHS 분류	DangerH225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]H319 (98.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P210, P233, P240, P241, P242, P243, P264+P265, P280, P303+P361+P353, P305+P351+P338, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 62 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
규제 정보	Chemical: 4H-1,3-Dioxin-4-one, 2,2,6-trimethyl-Status: Active Update: 04-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16365
유해성 요약	Contains 5-10% acetone (CAS# 67-64-1)Causes no skin and moderate eye irritation in rabbitsTargets the liver and kidney[Sigma-Aldrich MSDS] See delta-Undecalactone and Dimethoxane.
Hazard Classes and Categories	Flam. Liq. 2 (100%)Eye Irrit. 2A (98.4%)
수질 위해 등급(WGK)	3
운송 번호(UN)	UN 1993 3/PG 2
관세 코드	29329995
위험 문구(R)	11-36/37/38-36
위험 표시	F,Xi
안전 문구(S)	16-26-27-36/37/39-9-33
포장분류	II
위험 등급	3Eye Irrit. 2Flam. Liq. 2
기존화학 물질	KE-34501
저장 분류	3 - Flammable liquids

용도

Diketene-Acetone Adduct can be used in place of diketene in many reactions. As a transportable form of diketene, it is especially important in those countries, where the transportation of diketene is not allowed or at least not desired.