Grundinformationen
- Standard-SMILES
CC(C)c1ccc(C=O)cc1- InChIKey
WTWBUQJHJGUZCY-UHFFFAOYSA-N- Summenformel
- C10H12O
- Durchschnittliche Molmasse
- 148,2 g/mol
- Monoisotopische Masse
- 148,088815
Namen und Bezeichner
- Bevorzugter Name
- Cuminaldehyde
- IUPAC
- 4-propan-2-ylbenzaldehyde
- Lokaler Name
- 4-(1-Methylethyl)benzaldehyd
- Englischer Name
- Cuminaldehyde
- Summenformel
- C10H12O
- Molmasse
- 148.2
Namen und Synonyme
4-isopropylbenzaldehydecuminaldehyde122-03-2cumaldehydecuminic aldehydecuminalp-cumic aldehydeCumic aldehydeCuminyl aldehydeBenzaldehyde, 4-(1-methylethyl)-P-ISOPROPYLBENZALDEHYDEp-Isopropylbenzenecarboxaldehyde
Weitere Namen anzeigen
OIL4-(1-methylethyl)-BenzaldehydeFEMA 2341ISOPROPYLBENZALDEHYDE
4-(1-Methylethyl)benzaldehyde4-(Propan-2-Yl)Benzaldehyde4-propan-2-ylbenzaldehydeP-isopropyl benzaldehydeFEMA No. 2341DTXSID9021974O0893NC35FNSC-4886
Datenbank-Bezeichner
- CAS
122-03-2- PubChem CID
- 326
- DTXSID
DTXSID9021974- ChEMBL
CHEMBL161577- ChEBI
CHEBI:28671- UNII
- O0893NC35F
- EC Number
- 204-516-9
- Nikkaji
- J5.347C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,7
- Polarare Oberfläche (TPSA)
- 17,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 121
Physikochemische Eigenschaften
- Schmelzpunkt
- 97 °C · 97 °C
- Siedepunkt
- 235 · 235-236 °C(lit.)
- Dichte
- 0.977 g/mL · 0.977 g/mL at 25 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.529(lit.)
- FEMA
- 2341 · 2341 | CUMINALDEHYDE
- Flammpunkt
- 200 °F · 200 °F
- storage temp.
- 2 · Inert atmosphere,2-8°C
- Löslichkeit
- 1 mL/4ML, · ethanol: soluble1mL/4ML, clear, colorless (70%)
- Aggregatzustand
- Liquid
- Farbe
- Clear colorless to yellow
- Geruch (Odor)
- 10 % · at 10.00 % in dipropylene glycol. spicy cumin green herbal
- Geruchsart
- spicy
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- insoluble
- Merck
- 14 · 14,2621
- JECFA Number
- 868 · 868
- BRN
- 636547 · 636547
- Dielectric constant
- 11 · 11.0(15℃)
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3
- InChIKey
- WTWBUQJHJGUZCY-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1ccc(cc1)C(C)C
- LogP
- 3.17 · 3.17
- CAS Datenbank
- 122 · 122-03-2(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · Benzaldehyde, 4-(1-methylethyl)-(122-03-2)
- EPA chemische Informationen
- Cuminaldehyde (122-03-2)
Sicherheit und Regulatorisches
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 29122900
- RTECS-Nr.
- CU7000000
- risk_code
- 22-36/37/38
- Toxizität
- LD50 orally in rats: 1390 mg/kg (Jenner)
- hazard_code
- Xn,Xi
- safety_code
- 26-36-37/39
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Acute Tox. 4 Oral
Chemie und Industrie
Anwendungen
OccurrenceReported in a large number of essential oils, cumin, Acacia farnesiana, cinnamon, bitter orange, Mexican lime, Eucalyptus globulus, rue, boldus, Artemisia hausiliensis and others. Also reported in lemon and mandarin peel oil, cinnamon bark, anise, clove bud, cumin seed, turmeric, parsley, calabash nutmeg (Monodora myristica Dunal), angelica root, thyme, beef, brandy, grape and mastic gum fruit oil.
VerwendenCuminaldehyde is a flavoring agent that is a liquid, colorless to yellow in appearance, with a strong pungent odor resembling cumin oil. It is insoluble in water and soluble in alcohol and ether. It is obtained from cumin oil. It is also termed p-, cumaldehyde, and cuminal.
Darstellung
synthetischeFrom p-isopropylbenzyl chloride and hexamethylenetetramine (Arctander, 1969).
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Ergänzende Hinweise
DefinitionChEBI: A member of the class of benzaldehydes that is benzaldehyde substituted by an isopropyl group at position 4. It is a component of essential oils from Cumin and exhibits insecticidal activities.
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