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3289-28-9

3289-28-9 structural image
Product Name: Cyclohexanecarboxylic acid ethyl ester
Formula: C9H16O2
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Liquid; cheese-like odour
Boiling Point 82.00 °C. @ 12.00 mm Hg
Solubility Insoluble in water; soluble in fat
Density 0.966-0.978 (20°)
Refractive Index 1.447-1.454
Kovats Retention Index 1105.82

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
Precautionary Statement Codes P280:Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352:IF ON SKIN: wash with plenty of soap and water.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
P332+P313:IF SKIN irritation occurs: Get medical advice/attention.
P337+P313:IF eye irritation persists: Get medical advice/attention.

COMPUTED DESCRIPTORS

Molecular Weight 156.22 g/mol
XLogP3 2.6
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 2
Rotatable Bond Count 3
Exact Mass 156.115029749 g/mol
Monoisotopic Mass 156.115029749 g/mol
Topological Polar Surface Area 26.3 Ų
Heavy Atom Count 11
Formal Charge 0
Complexity 126
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Ethyl cyclohexanecarboxylate is an ethyl ester resulting from the formal condensation of the carboxy group of cyclohexanecarboxylic acid with ethanol. It has a role as a flavouring agent, a plant metabolite and a human metabolite. It is an ethyl ester and a volatile organic compound. It is functionally related to a cyclohexanecarboxylic acid.

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