Ketoisophorone (HCID 62374)

Überblick

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

Namen und Bezeichner

Bevorzugter Name: Ketoisophorone
IUPAC: 2,6,6-trimethylcyclohex-2-ene-1,4-dione
Lokaler Name: 2,6,6-Trimethylcyclohex-2-en-1,4-dion
Englischer Name: 2,6,6-Trimethyl-2-cyclohexene-1,4-dione
Summenformel: C9H12O2
Molmasse: 152.19

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 34,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 246

Experimentelle und physikochemische Eigenschaften

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 · 3 Einträge

slightly

Slightly soluble in water

Soluble (in ethanol)

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

Melting Point21 °C

Physikochemische Eigenschaften

Schmelzpunkt: 26 · 26-28 °C (lit.)
Siedepunkt: 222 °C · 222 °C (lit.) 92-94 °C/11 mmHg (lit.)
Dichte: 1.03 · 1.03
Brechungsindex: 20 · n20/D 1.491(lit.)
FEMA: 3421 · 3421 | 2,6,6-TRIMETHYLCYCLOHEX-2-ENE-1,4-DIONE
Flammpunkt: 201 °F · 201 °F
storage temp.: 2 · Sealed in dry,2-8°C
Löslichkeit: Chloroform (Slightly), Ethyl Acetate (Slightly)
Aggregatzustand: Liquid
Farbe: Pale Yellow to Yellow
Geruch (Odor): 1 % · at 1.00 % in dipropylene glycol. musty woody sweet tea tobacco leaf
Geruchsart: musty
Biologische Quelle: synthetic
JECFA Number: 1857 · 1857
BRN: 2207030 · 2207030
Major Application: flavors and fragrances
Kosmetik-Inhaltsstoffe Funktionen: PERFUMING
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
CAS Datenbank: 1125 · 1125-21-9(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2,6,6-Trimethyl-2-cyclohexene-1,4-dione(1125-21-9)
EPA chemische Informationen: 2 · 2-Cyclohexene-1,4-dione, 2,6,6-trimethyl- (1125-21-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.

Gefahrenhinweise

Regulatory Information · 4 Einträge

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%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 2811 6.1/PG 3
hs_code: 29142900
risk_code: 22-43-36/37/38
hazard_code: Xn,Xi
safety_code: 26-36/37-37/39-24/25
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Skin Sens. 1

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Verwendung und Herstellung

Use Classification · 3 Einträge

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

Anwendungen

OccurrenceReported 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.

Verwenden4-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.