2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyd

beta-HOMOCYCLOCITRAL

HCID 61124CAS 472-66-2
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Grundinformationen

Standard-SMILES
CC1=C(CC=O)C(C)(C)CCC1
InChIKey
VHTFHZGAMYUZEP-UHFFFAOYSA-N
Summenformel
C11H18O
Durchschnittliche Molmasse
166,26 g/mol
Monoisotopische Masse
166,1357652

Überblick

2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde is an aldehyde.

Namen und Bezeichner

Bevorzugter Name
beta-HOMOCYCLOCITRAL
IUPAC
2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde
Lokaler Name
2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyd
Englischer Name
2,6,6-TRIMETHYL-1-CYCLOHEXENE-1-ACETALDEHYDE
Summenformel
C11H18O
Molmasse
166.26

Namen und Synonyme

2,6,6-Trimethyl-1-cyclohexene-1-acetaldehyde472-66-2beta-Homocyclocitral2,6,6-Trimethyl-1-cyclohexen-1-acetaldehydeFEMA No. 34741-CYCLOHEXENE-1-ACETALDEHYDE, 2,6,6-TRIMETHYL-Cyclohomocitral, beta-Homocyclocitral, beta-Apo-8-carotenal, beta-DTXSID00470882-(2,6,6-trimethylcyclohex-1-en-1-yl)acetaldehydeCQ51RNO61H
Weitere Namen anzeigen
β-HomocyclocitralFEMA 3474B-HOMOCYCLOCITRAL2,6,6-trimethyl-1-cyclohexene-1-acetaldehydβ-HomocyclocitraEthyl ring high citralhomo cyclocitral, beta2 6 6-TRIMETHYL-1-CYCLOHEXENE-1-ACET- &
beta-Apo-8-carotenalEINECS 207-454-0.BETA.-HOMOCYCLOCITRALDTXCID8027088.BETA.-APO-8-CAROTENALHOMOCYCLOCITRAL, .BETA.-2,6,6-TRIMETHYL-1-CYCLOHEXENE-1-ACETALDEHYDE [FHFI]RefChem:567839

Datenbank-Bezeichner

CAS
472-66-2
PubChem CID
61124
DTXSID
DTXSID0047088
ChEMBL
CHEMBL3184950
ChEBI
CHEBI:171820
UNII
CQ51RNO61H
EC Number
207-454-0
Nikkaji
J196.191H

Eigenschaften

Berechnete Struktureigenschaften

XLogP
2,2
Polarare Oberfläche (TPSA)
17,1 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
1
Frei drehbare Bindungen
2
Schwere Atome
12

Experimentelle und physikochemische Eigenschaften

FragrancesFragrance Ingredient (2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.873-0.885 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility · 2 Einträge

Insoluble in water, soluble in fat

Miscible at room temperature (in ethanol)

Boiling Point · 2 Einträge

58.00 to 59.00 °C. @ 760.40 mm Hg

58 °C (0.4 mm Hg)

Physikochemische Eigenschaften

Schmelzpunkt
58 · 58-59°
Siedepunkt
58 · 58-59 °C/0.4 mmHg (lit.)
Dichte
0.941 g/mL · 0.941 g/mL at 25 °C (lit.)
Brechungsindex
20 · n20/D 1.485(lit.)
FEMA
3474 · 3474 | 2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-ACETALDEHYDE
Flammpunkt
191 °F · 191 °F

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (97.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1442 reports by companies from 6 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: 1-Cyclohexene-1-acetaldehyde, 2,6,6-trimethyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

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

Other Safety InformationIMAP assessments - 1-Cyclohexene-1-acetaldehyde, 2,6,6-trimethyl-: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (97.1%)

Sicherheitsdaten

wgk
3
tsca
TSCA listed
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36
Speicherklasse
10 - Combustible liquids

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsExtracellular

Verwendung und Herstellung

Use Classification · 4 Einträge

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information1-Cyclohexene-1-acetaldehyde, 2,6,6-trimethyl-: ACTIVE
Anwendungen · 1 Eintrag

Verwenden2,6,6-Trimethyl-1-cyclohexene-1-acetaldehyde can be used as a starting material to prepare: (±)-Aeginetolide by oxidation in the presence of meta-chloroperoxybenzoic acid (m-CPBA). (±)-Dihydroactinidiolide (a C11-terpenic lactone) via dehydration of key intermediate aeginetolide. It can also be used as a key intermediate to synthesize drimane-related sesquiterpenes and substituted retinoic acid analogs.

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