Ketoisophorone (HCID 62374)

개요

2,6,6-Trimethyl-2-cyclohexene-1,4-dione is a member of cyclohexenones.

이름 및 식별자

우선 이름: Ketoisophorone
IUPAC: 2,6,6-trimethylcyclohex-2-ene-1,4-dione
영어명: 2,6,6-Trimethyl-2-cyclohexene-1,4-dione
분자식: C9H12O2
분자량: 152.19

이름 및 동의어

Ketoisophorone1125-21-92,6,6-Trimethyl-2-cyclohexene-1,4-dione2,6,6-Trimethylcyclohex-2-ene-1,4-dioneketo-Isophorone2-CYCLOHEXENE-1,4-DIONE, 2,6,6-TRIMETHYL-FEMA No. 3421DTXSID902168572WY3KLB5RDTXCID701685RefChem:83049TMEC-E-D

이름 더 보기

FEMA 3421OXOISOPHORONE4-OXOISOPHORON2,2,6-trimethyl-2-cyclohexene-1,4-dione (cetoisophorone)

214-406-24-Oxoisophorone4-KetoisophoroneOxopholoneOxophorone6-Oxoisophorone4-Oxo-alpha-isophorone3,5,5-Trimethyl-2-cyclohexene-1,4-dione

데이터베이스 식별자

CAS: 1125-21-9
PubChem CID: 62374
DTXSID: DTXSID9021685
ChEBI: CHEBI:179251
UNII: 72WY3KLB5R
EC Number: 214-406-2
Nikkaji: J94.748B

물성

구조 계산 물성

XLogP: 1
극성 표면적: 34.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 11
형식 전하: 0
복잡도: 246

실험 및 물리화학적 성질

FragrancesFragrance Ingredient (2,6,6-Trimethylcyclohex-2-ene-1,4-dione) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Flavoring AgentsEU Flavoring substances

Solubility · 3건

slightly

Slightly soluble in water

Soluble (in ethanol)

Boiling Point92.00 to 94.00 °C. @ 11.00 mm Hg

Melting Point21 °C

물리화학적 성질

녹는점: 26 · 26-28 °C (lit.)
끓는 점: 222 °C · 222 °C (lit.) 92-94 °C/11 mmHg (lit.)
밀도: 1.03 · 1.03
굴절률: 20 · n20/D 1.491(lit.)
FEMA: 3421 · 3421 | 2,6,6-TRIMETHYLCYCLOHEX-2-ENE-1,4-DIONE
인화점: 201 °F · 201 °F
저장 조건: 2 · Sealed in dry,2-8°C
용해도: 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
물리적 상태: Liquid
색상: 연한 노란색에서 노란색까지
냄새: 1 % · 디프로필렌 글리콜 중 1.00%. 곰팡내가 나는 달콤한 차 담배 잎
냄새 유형: 곰팡내 나는
생물학적 소스: synthetic
JECFA Number: 1857 · 1857
BRN: 2207030 · 2207030
주요 응용: 향료 및 향
화장품 원료 기능: 향수
InChI: 1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3
InChIKey: AYJXHIDNNLJQDT-UHFFFAOYSA-N
SMILES: CC1=CC(=O)CC(C)(C)C1=O
LogP: 0.76 · 0.76
NIST: 2 · 2,6,6-Trimethyl-2-cyclohexene-1,4-dione(1125-21-9)
EPA: 2 · 2-Cyclohexene-1,4-dione, 2,6,6-trimethyl- (1125-21-9)

화학적 성질

clear yellow to orange liquid or low melting solid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 3.4% (54 of 1568) of reports.

Warning

H302 (85.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1568 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 4건

Chemical: 2-Cyclohexene-1,4-dione, 2,6,6-trimethyl-

Regulation (EC) No 1831/2003 (amended)

Status: Active Update: 29-01-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/16629

2-Cyclohexene-1,4-dione, 2,6,6-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 2-Cyclohexene-1,4-dione, 2,6,6-trimethyl-: Environment tier I assessment

Hazard Classes and CategoriesAcute Tox. 4 (85.3%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN 2811 6.1/PG 3
HS 번호: 29142900
risk_code: 22-43-36/37/38
hazard_code: Xn,Xi
safety_code: 26-36/37-37/39-24/25
기존화학 물질: KE-34459
Hazard Classifications: Skin Sens. 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

Use Classification · 3건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information2-Cyclohexene-1,4-dione, 2,6,6-trimethyl-: ACTIVE

응용 분야 · 3건

출처Reported found among the volatile components in saffron and in cigarette smoke. Also reported found in saffron, cognac, black tea, green tea, microbial fermented tea, lemon balm, cooked shrimp, roasted shrimp, corn oil and lamb’s lettuce.

용도4-Oxoisophorone is one of the major components of saffron (Crocus sativus L.) and also found to be a product of degradation of carotenoids in paprika, tomato and marigold oleoresins.

일반 설명2,6,6-Trimethyl-2-cyclohexene-1,4-dione is also known as 4-ketoisophorone and is the major component of saffron spice. It is a cyclic olefin and was reported as a product of the thermal degradation of β-carotene in aqueous suspension.