CAS 23726-91-2 beta-DAMASCONE (HCID 5374527)

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Grundinformationen

CAS: 23726-91-2
Standard-SMILES: C/C=C/C(=O)C1=C(C)CCCC1(C)C
InChIKey: BGTBFNDXYDYBEY-FNORWQNLSA-N
Summenformel: C13H20O
Durchschnittliche Molmasse: 192,3 g/mol
Monoisotopische Masse: 192,15141526

Überblick

4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one is an enone.

Namen und Bezeichner

Bevorzugter Name: beta-DAMASCONE
IUPAC: (E)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one
Lokaler Name: (E)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-on
Englischer Name: DAMASCONE
Summenformel: C13H20O
Molmasse: 192.3

Namen und Synonyme

23726-91-2Damasione4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-oneDTXSID7051890(2E)-1-(2,6,6-trimethylcyclohex-1-en-1-yl)but-2-en-1-oneJ131X1Y3REDTXCID50210415DORINONERefChem:1079676DIHYDRO FLORIFFONE B620-561-0245-842-1

Weitere Namen anzeigen

β-Damascone(E)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one(E)-β-DamasconeDORINONE BETA FAB2,6,6-trimethyl-1-trans-crotonoyl-1,3-cyclohexadieneBETA-1-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-2-BUTEN-1-ONE

E-beta-damasconedamascone(E)-beta-DamasconeFEMA 3243(E)-1-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-2-en-1-one(E)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-oneUNII-J131X1Y3RE2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-

Datenbank-Bezeichner

CAS: 23726-91-2、23726-92-3、35044-68-9
PubChem CID

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,5
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 292

Experimentelle und physikochemische Eigenschaften

FragrancesFragrance Ingredient ((2E)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one) -> IFRA transparency List

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

Flavoring AgentsEU Flavoring substances

Boiling Point200.00 °C. @ 760.00 mm Hg

Physical DescriptionLiquid

Physikochemische Eigenschaften

Siedepunkt: 271 ℃ · 271℃
Dichte: 0.934 g/mL · 0.934 g/mL at 20 °C(lit.)
Dampfdruck: 2.6 Pa · 2.6Pa at 25℃
FEMA: 3243 · 3243 | 1-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-2-BUTEN-1-ONE
Brechungsindex: 20 · n20/D 1.498
Flammpunkt: 108 ℃ · 108℃
storage temp.: -20 °C · -20°C

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H315 (23%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P272, P273, P280, P302+P352, P321, P332+P317, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 610 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H317: May cause an allergic skin reaction [Warning Sensitization, Skin]

Gefahrenhinweise

Regulatory Information · 5 Einträge

Chemical: 2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)-

Regulation (EC) No 1831/2003 (amended)

2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E)- 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: 07-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/16585

2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-,(2E)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Other Safety InformationIMAP assessments - Damascones: Human health tier II assessment

Hazard Classes and Categories · 2 Einträge

Skin Irrit. 2 (23%)

Skin sensitisation - category 1

Sicherheitsdaten

F: 10-23
wgk: 2
tsca: TSCA listed

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsExtracellular

Verwendung und Herstellung

U.S. Production2023: 17 lb

Consumer UsesFragrance

Household ProductsInformation on 9 consumer products that contain (E)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one in the following categories is provided:

Use Classification · 6 Einträge

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E)-: ACTIVE