(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one
Grundinformationen
- CAS
57549-92-5- Standard-SMILES
C/C=C/C(=O)C1C(C)=CCCC1(C)C- InChIKey
CRIGTVCBMUKRSL-FNORWQNLSA-N- Summenformel
- C13H20O
- Durchschnittliche Molmasse
- 192,3 g/mol
Überblick
1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enone is an enone with a trimethylcyclohexenyl substituent at C-1. It has a role as a fragrance and an allergen.
Namen und Bezeichner
- Bevorzugter Name
- (E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one
- IUPAC
- (E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one
- Englischer Name
- (+/-)-ALPHA-DAMASCONE
- Summenformel
- C13H20O
- Molmasse
- 192.2973
Namen und Synonyme
24720-09-0(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one(+/-)-alpha-DAMASCONE1-(2,6,6-TRIMETHYL-CYCLOHEX-2-ENYL)-BUT-2-EN-1-ONE57549-92-5MFCD00673214(2E)-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-buten-1-one(2E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one2-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (E)-trans-.alpha.-Damascone1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-buten-1-one
Weitere Namen anzeigen
2-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (2E)-Einecs 246-430-4(1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one)，(E)-α-Damascone
(E)-.alpha.-Damascone(e)-alpha-damasconeMDD00FOW8JCHEBI:53220trans-2-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enonetrans-2,6,6-trimethyl-1-crotonoyl-2-cyclohexene1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-trans-2-Buten-1-one
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,2
- Polarare Oberfläche (TPSA)
- 17,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 282
Experimentelle und physikochemische Eigenschaften
CosmeticsMasking
Fragrances
Fragrance Ingredient ((E)-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-buten-1-one) -> IFRA transparency List
Fragrance Ingredient (cis-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-Buten-1-one) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.937-0.943
Solubility
Practically insoluble to insoluble
Soluble (in ethanol)
Boiling Point54 º (1 mm Hg)
Refractive Index1.493-1.499
Physical Description
CBI
Colourless to pale yellow liquid; Warm balsamic aroma
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1730) of reports.
Warning
H302 (99.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1730 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
Gefahrenhinweise
Regulatory Information
Chemical: 2-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (Z)-
Chemical: 2-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (E)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Buten-1-one, 1-(2,6,6-trimethyl-2-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-2-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: 24-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16823
2-Buten-1-one, 1-(2,6,6-trimethyl-2-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 Information
IMAP assessments - Damascones: Human health tier II assessment
IMAP assessments - Damascones: Human health tier II assessment
Hazard Classes and Categories
Chemie und Industrie
Verwendung und Herstellung
U.S. Production2023: <50,000 lb
Consumer UsesFragrance
Household ProductsInformation on 12 consumer products that contain (E)-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-buten-1-one in the following categories is provided:
Use Classification
Fragrance Ingredients
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Cosmetics -> Masking
General Manufacturing Information
2-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (2Z)-: ACTIVE
2-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (2E)-: ACTIVE
Anbieter3 Anbieter
BOC Sciences[email protected]
湖北美索伦科技有限公司13419562052 13419562052 · [email protected]
武汉克米克生物医药技术有限公司027-87747081 18186681184 · [email protected]
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