Methylcyclohexancarboxylat

Methyl cyclohexanecarboxylate

HCID 20748CAS 4630-82-4
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Grundinformationen

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 EsterC8H14O2

Datenbank-Bezeichner

CAS
4630-82-4
PubChem CID
20748
DTXSID
DTXSID9074303
ChEBI
CHEBI:88845
UNII
96144H696Q
EC Number
225-050-2
Nikkaji
J45.101K

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

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 · 2 Einträge

Insoluble in water; miscible in fat

Miscible at room temperature (in ethanol)

Physikochemische Eigenschaften

Siedepunkt
183 °C · 183 °C(lit.)
Dichte
0.995 g/mL · 0.995 g/mL at 25 °C(lit.)
Brechungsindex
20 · n20/D 1.443(lit.)
FEMA
3568 · 3568 | METHYL CYCLOHEXANECARBOXYLATE
Flammpunkt
140 °F · 140 °F
storage temp.
Sealed in dry,Room Temperature

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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 · 3 Einträge

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

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Verwendung und Herstellung

UsesUsed as a flavoring agent; [FDA]
Use Classification · 3 Einträge

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Anwendungen · 3 Einträge

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.

Vor- und nachgelagerte Produkte

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国药集团化学试剂有限公司86-21-63210123 · [email protected]
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湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

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