(E)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-on

β-Damascone · (E)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one · FEMA 3243 · (E)-1-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-2-en-1-one · (E)-β-Damascone · DORINONE BETA FAB · (e)-beta-damascone · 2,6,6-trimethyl-1-trans-crotonoyl-1,3-cyclohexadiene

https://huagongshe.com/de/chemical/5374527

Molekülstruktur von (E)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-on

Identifikatoren & physikalische Daten

CAS No.	23726-91-2
Summenformel	C13H20O
Durchschnittliche Molmasse	192,3 g/mol
Monoisotopische Masse	192,15141526 g/mol
SMILES	C/C=C/C(=O)C1=C(C)CCCC1(C)C
InChIKey	BGTBFNDXYDYBEY-FNORWQNLSA-N
PubChem CID	5374527
ChEMBL	CHEMBL4565078
ChEBI	CHEBI:192137
EC No.	245-842-1
DTXSID	DTXSID7051890
Lokaler Name	(E)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-on

Chemische & physikalische Eigenschaften

XLogP	3,5
Polarare Oberfläche (TPSA)	17,1
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	1
Frei drehbare Bindungen	2
Schwere Atome	14
Formalladung	0
Komplexität	292
Duftstoffe	Fragrance Ingredient ((2E)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one) -> IFRA transparency List
Lebensmittelzusatzstoffe	FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Aromastoffe	EU Flavoring substances
Siedepunkt	200.00 °C. @ 760.00 mm Hg271℃
Physical Description	Liquid
Dichte	0.934 g/mL at 20 °C(lit.)
Dampfdruck	2.6Pa at 25℃
FEMA	3243 \| 1-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-2-BUTEN-1-ONE
Brechungsindex	n20/D 1.498
Flammpunkt	108℃
Lagerbedingungen	-20°C
Löslichkeit	Chloroform (Slightly), DMSO (Slightly)192.3mg/L(25 ºC)
Aggregatzustand	Oil
Farbe	Colourless to Pale Yellow
Geruch	at 1.00 % in dipropylene glycol. fruity floral berry plum blackcurrant honey rose tobacco
Geruchsart	fruity
JECFA Number	384
BRN	2046078
Stabilität	Light Sensitive
Kosmetik-Inhaltsstoffe Funktionen	PERFUMING
InChI	1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3/b7-5+
InChIKey	BGTBFNDXYDYBEY-FNORWQNLSA-N
SMILES	C\C=C\C(=O)C1=C(C)CCCC1(C)C
LogP (Verteilungskoeffizient)	3.68
EPA chemische Informationen	2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E)- (23726-91-2)

Sicherheit & Vorschriften

Sicherheitshinweise (S)
GHS-Einstufung	WarningH315 (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.H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
Regulatorische Informationen	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/165852-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.
Weitere Sicherheitsinformationen	IMAP assessments - Damascones: Human health tier II assessment
Hazard Classes and Categories	Skin Irrit. 2 (23%)Skin sensitisation - category 1
F	10-23
Wassergefährdungsklasse (WGK)	2
TSCA-Inventar-Status	TSCA listed
Zollcode	29142990
RTECS-Nr.	EN0340000
R-Sätze (R)	43
Gefahrensymbole	Xi