Methylcyclohexancarboxylat
Methyl cyclohexanecarboxylate
Grundinformationen
- CAS
4630-82-4- Standard-SMILES
COC(=O)C1CCCCC1- InChIKey
ZQWPRMPSCMSAJU-UHFFFAOYSA-N- Summenformel
- C8H14O2
- Durchschnittliche Molmasse
- 142,2 g/mol
- Monoisotopische Masse
- 142,09937969
Überblick
Methyl cyclohexanecarboxylate is a methyl ester resulting from the formal condensation of the carboxy group of cyclohexanecarboxylic acid with methanol. It has a role as a flavouring agent and a human metabolite. It is a volatile organic compound and a methyl ester. It is functionally related to a cyclohexanecarboxylic acid.
Namen und Bezeichner
- Bevorzugter Name
- Methyl cyclohexanecarboxylate
- IUPAC
- methyl cyclohexanecarboxylate
- Lokaler Name
- Methylcyclohexancarboxylat
- Englischer Name
- Methyl cyclohexanecarboxylate
- Summenformel
- C8H14O2
- Molmasse
- 142.2
Namen und Synonyme
Methyl cyclohexanecarboxylate4630-82-4Methyl cyclohexanoateHexahydrobenzoic acid methyl esterCYCLOHEXANECARBOXYLIC ACID, METHYL ESTERMethyl cyclohexylcarboxylateMethyl cyclohexylformateMethyl hexahydrobenzoatevanilla carboxylateFEMA No. 3568BRN 130635996144H696Q
Weitere Namen anzeigen
ohexanecarboxyLRARECHEM AL BF 0002TIMTEC-BB SBB008423methylcyclohexanoateMethyl cyclohexaneca9-trihydroxyanthracene
Methyl ester of cyclohexanecarboxylic acidDTXSID9074303CHEBI:88845FEMA 3568RefChem:1113279225-050-2Cyclohexanecarboxylic Acid Methyl EsterEINECS 225-050-2
Datenbank-Bezeichner
- CAS
4630-82-4- PubChem CID
- 20748
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,2
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 114
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Esters, Other
SpringerMaterials PropertiesDielectric constant
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.990-0.999
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; miscible in fat
Miscible at room temperature (in ethanol)
Boiling Point
183.00 °C. @ 760.00 mm Hg
183 °C
Refractive Index1.439-1.447
Physical Description
Clear colorless liquid; [Sigma-Aldrich MSDS]
Clear, colourless liquid; cheese-like odour
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 8.3% (11 of 133) of reports.
Warning
H226 (91.7%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 133 reports by companies from 2 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Cyclohexanecarboxylic acid, methyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Cyclohexanecarboxylic acid, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] May cause irritation; [Sigma-Aldrich MSDS] See Cyclohexanecarboxylic acid.
Hazard Classes and CategoriesFlam. Liq. 3 (91.7%)
Sicherheitsdaten
- wgk
- 2
- ridadr
- UN 3272 3/PG 3
- hs_code
- 29162090
- RTECS-Nr.
- GU8599000
- risk_code
- 36/37/38
- safety_code
- 24/25
- hazard_class
- 3.2
- packing_group
- III
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
UsesUsed as a flavoring agent; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Anwendungen
BeschreibungMethyl cyclohexanecarboxylate has a cheese-like odor.
OccurrenceReported found in Bourbon vanilla.
VerwendenMethyl cyclohexanecarboxylate may be used in chemical synthesis studies.
Darstellung
synthetischePrepared in 65% overall yield from a two-step procedure starting with readily available chlorocyclohexane.
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