4-Isopropylcyclohex-2-en-1-on

4-Isopropyl-2-cyclohexenone

HCID 92780CAS 2158-61-4

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Grundinformationen

Standard-SMILES: CC(C)C1C=CC(=O)CC1
InChIKey: AANMVENRNJYEMK-UHFFFAOYSA-N
Summenformel: C9H14O
Durchschnittliche Molmasse: 138,21 g/mol
Monoisotopische Masse: 138,10446507

Überblick

4-(1-methylethyl)-2-Cyclohexen-1-one is a member of cyclohexenones.

Namen und Bezeichner

Bevorzugter Name: 4-Isopropyl-2-cyclohexenone
IUPAC: 4-propan-2-ylcyclohex-2-en-1-one
Lokaler Name: 4-Isopropylcyclohex-2-en-1-on
Englischer Name: 4-isopropylcyclohex-2-en-1-one
Summenformel: C9H14O
Molmasse: 138.21

Namen und Synonyme

4-Isopropyl-2-cyclohexenone500-02-7CryptonCryptone2-Cyclohexen-1-one, 4-(1-methylethyl)-4-Isopropylcyclohex-2-en-1-one4-(1-Methylethyl)-2-cyclohexen-1-one4-propan-2-ylcyclohex-2-en-1-one2-Cyclohexen-1-one, 4-isopropyl-4-iso-Propyl-2-cyclohexenone0U8E4W4GBBNSC 22060

Weitere Namen anzeigen

NSC22060)-Cryptone(±)-CryptoneCryptone【compound】6-Isopropylcyclohexen-3-one4-Isopropyl-2-cyclohexen-1-one

DL-KRYPTONEEINECS 207-898-5NSC-22060FEMA NO. 3939DTXSID108620554-ISOPROPYL-2-CYCLOHEXENONE [FHFI](+-)-CryptoneRefChem:524320

Datenbank-Bezeichner

CAS: 2158-61-4、500-02-7
PubChem CID: 92780
DTXSID: DTXSID10862055
ChEBI: CHEBI:229380
UNII: 0U8E4W4GBB
EC Number: 207-898-5
Nikkaji: J11.669F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 156

Experimentelle und physikochemische Eigenschaften

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

Density0.930-0.950

Flavoring AgentsEU Flavoring substances

Solubility · 2 Einträge

insoluble in water; soluble in oils

Miscible at room temperature (in ethanol)

Boiling Point198 °C

Refractive Index1.481-1.490

Physikochemische Eigenschaften

Siedepunkt: 98 · 98-100 °C(Press: 10 Torr)
Dichte: 0.9472 · 0.9472-0.9483 g/cm3(Temp: 15 °C)
FEMA: 3939 · 3939 | 4-ISOPROPYL-2-CYCLOHEXENONE
storage temp.: Refrigerator
Löslichkeit: Chloroform (Slightly), Ethanol (Slightly), Ethyl Acetate (Slightly)
Aggregatzustand: Oil
Farbe: Colourless
Geruch (Odor): 100 % · at 100.00 %. spice cumin caraway woody herbal
Geruchsart: spicy
JECFA Number: 1110 · 1110
LogP: 1.82 · 1.82
EPA chemische Informationen: 2 · 2-Cyclohexen-1-one, 4-(1-methylethyl)- (500-02-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (> 99.9%): Toxic if swallowed [Danger Acute toxicity, oral]

P262, P264, P264+P265, P270, P280, P301+P316, P302+P352, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1522 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: 2-Cyclohexen-1-one, 4-(1-methylethyl)-

Regulation (EC) No 1334/2008 (amended)

2-Cyclohexen-1-one, 4-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (> 99.9%)

Sicherheitsdaten

tsca: TSCA listed

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Verwendung und Herstellung

Use Classification · 5 Einträge

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information2-Cyclohexen-1-one, 4-(1-methylethyl)-: ACTIVE

Anwendungen · 1 Eintrag

Verwenden(±)-Cryptone is a component in Eucalyptus camaldulensis essential oils and is a volatile component found in lavender. (±)-Cryptone is also an intermediate in the synthesis of β-Phellandrene (P294560), a terpene compound that can be found and extracted from the leaves of eucalyptus radiata. β-Phellandrene is also a major constituent of essential oils that have antiproliferative effects in human renal adenocarcinoma and amelanotic melanoma cells.