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Methyl cyclohexanecarboxylate

Methyl cyclohexanecarboxylate structure

CAS No:
4630-82-4
Formula:
C8H14O2
Chemical Name:
Methyl cyclohexanecarboxylate
Synonyms:
Cyclohexanecarboxylic acid,methyl ester;Methyl cyclohexanecarboxylate;Hexahydrobenzoic acid methyl ester;Methyl cyclohexylcarboxylate;Methyl hexahydrobenzoate;1093864-54-0
Categories:
Flavors and Fragrances > Synthetic Fragrances

Description

Methyl cyclohexanecarboxylate is an endogenous metabolite.

Odorant found in virgin olive oil and green olives.

Clear, colourless liquid; cheese-like odour

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 human metabolite and a flavouring agent. It is a methyl ester and a volatile organic compound. It derives from a cyclohexanecarboxylic acid.

Methyl cyclohexanecarboxylate Basic Attributes

Molecular Weight：

142.2

Exact Mass：

142.20

EC Number：

225-050-2

UNII：

96144H696Q

DSSTox ID：

DTXSID9074303

HScode：

2915130000

Characteristics

PSA：

26.3

XLogP3：

2.2

Appearance：

Clear colorless to light yellow Liquid

Density：

0.9785 g/cm³ @ Temp: 20 °C

Melting Point：

183ºC

Boiling Point：

183 °C

Flash Point：

140 °F

Refractive Index：

1.449

Water Solubility：

H2O: ALMOST INsoluble

Storage Conditions：

Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Flammables-area. Store in a cool, dry area away from incompatible substances.

Safety Information

Packing level：

Ⅲ

Hazard category：

3.2

Transport codes：

UN 3272 3/PG 3

wgk germany：

hazard class code：

36/37/38

safety instructions：

24/25

RTECS Number：

GU8599000

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, P501

Hazard Statements：

H226

RIDADR：

UN 3272

GHS Classification：

|Warning|H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501|Aggregated GHS information provided by 131 companies from 2 notifications to the ECHA C&L Inventory.

Toxicity

Name	Type of Test	Exposure Route	Species Observed	Dose/Duration	Toxic Effects	Reference
ACUTE TOXICITY DATA	LD50 - Lethal dose, 50 percent kill	Oral	Rodent - rat	3881 mg/kg	Details of toxic effects not reported other than lethal dose value--	Drug and Chemical Toxicology. (Marcel Dekker, 270 Madison Ave., New York, NY 10016) V.1- 1977/78- Volume(issue)/page/year: 3,249,1980

Methyl cyclohexanecarboxylate Use and Manufacturing

Methods of Manufacturing

A solution of ester 21.22 (9.99 g, 70.3 mmol) was added under inert atmosphere to a cooled (0 0C) suspension Of LiAlD4 (2.99 g, 71.2 mmol) in anhydrous Et2O. The reaction mixture was stirred at 0 0C for 3 hrs and then slowly quenched by addition of saturated Na2SO4 until white precipitate formed. The mixture was dried over anhydrous MgSO4, filtered. The filtrate was concentrated under reduced pressure to give alcohol 21.23 as a colorless volatile liquid. Yield (2.52 g, 32%); 1H NMR (400 MHz, CDCl3) delta 1.63-1.78 (m, 5H), 1.40-1.50 (m, IH), 1.10-1.35 (m, 4H), 0.86-0.99 (m, 2H).

Uses

Odorant found in virgin olive oil and green olives.

Use Classification：

Food additives -> Flavoring Agents

Food Additive Classes：

Flavoring Agents

Analysis Methods

Name	Column Shape	Active Phase(℃)	Retention index	Temperature Control	Method	Comments	Reference
Kovats' RI, non-polar column, isothermal	Capillary	DB-1	1005.17	160.	isothermal	30. m/0.256 mm/0.25 μm, N2	Mijin, D.Antonovic, D.G.The temperature dependence of the retention index for n-alkyl esters of acetic, propionic, cyclohexanecarboxylic, benzoic and phenylacetic acid on DB-1 and DB-5 capillary columnsJ. Serb. Chem. Soc.2006, 71, 6, 629-637.
Kovats' RI, non-polar column, isothermal	Capillary	DB-5	1009.57	160.	isothermal	60. m/0.321 mm/0.25 μm, N2	Mijin, D.Antonovic, D.G.The temperature dependence of the retention index for n-alkyl esters of acetic, propionic, cyclohexanecarboxylic, benzoic and phenylacetic acid on DB-1 and DB-5 capillary columnsJ. Serb. Chem. Soc.2006, 71, 6, 629-637.
Kovats' RI, non-polar column, isothermal	Packed	SE-30	1051.	120.	isothermal	Column length: 2. m	Pascal, J.C.Heintz, M.Druilhe, A.Lefort, D.Relations entre structure chimique et grandeurs de rétention. III. Stéréoisomères cyclohexaniquesChromatographia1974, 7, 5, 236-245.
Kovats' RI, non-polar column, isothermal	Packed	SE-30	1056.	140.	isothermal	Column length: 2. m	Pascal, J.C.Heintz, M.Druilhe, A.Lefort, D.Relations entre structure chimique et grandeurs de rétention. III. Stéréoisomères cyclohexaniquesChromatographia1974, 7, 5, 236-245.
Kovats' RI, non-polar column, isothermal	Packed	Squalane	1005.	120.	isothermal		Schomburg, G.Gas-Chromatographische Retentionsdaten und Struktur Chemischer Verbindungen. I. Verzweigte Aliphatische und Alicyclische Carbonsäure-MethylesterJ. Chromatogr.1964, 14, 157-177.

Computed Properties

Molecular Weight:142.20
XLogP3:2.2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:142.099379685
Monoisotopic Mass:142.099379685
Topological Polar Surface Area:26.3
Heavy Atom Count:10
Complexity:114
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Synthesis Route

15177-67-0

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CAS No.: 4630-82-4

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Methyl cyclohexanecarboxylate

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Guide of Methyl cyclohexanecarboxylate

Description
Basic Attributes
Characteristics
Safety Information
Toxicity
Use and Manufacturing
Analysis Methods
Computed Properties
Synthesis Route
Recommended Suppliers
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Methyl cyclohexanecarboxylate

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