iso-AMYL ACETATE 98% For Synthesis

Name: iso-AMYL ACETATE 98% For Synthesis
Brand: Chempure

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CAS Number

123-92-2

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IUPAC name	3-methylbutyl acetate
canonical smiles	CC(C)CCOC(=O)C
inchi	InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3
inchi key	MLFHJEHSLIIPHL-UHFFFAOYSA-N
molecular formula	C7H14O2
synonyms	ISOAMYL ACETATE 3-Methylbutyl acetate Isopentyl acetate 123-92-2 Isopentyl ethanoate
Compound Description	Iso-amyl acetate is an oily liquid; colorless; banana odor. Floats and mixes with water. Flammable, irritating vapor is produced. Isoamyl acetate is the acetate ester of isoamylol. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It is functionally related to an isoamylol. Isoamyl acetate is a natural product found in Humulus lupulus, Zingiber mioga, and other organisms with data available. Isopentyl acetate is found in apple. Isopentyl acetate is present in many fruit aromas, especially banana. Isopentyl acetate is used in banana flavouring. Isoamyl acetate has a strong odor which is also described as similar to both banana and pear. Banana oil is a term that is applied either to pure isoamyl acetate or to flavorings that are mixtures of isoamyl acetate, amyl acetate, nitrocellulose and other flavors. Pear oil commonly refers to a solution of isoamyl acetate in ethanol that is used as an artificial flavor. Isoamyl acetate, also known as isopentyl acetate, is an organic compound that is the ester formed from isoamyl alcohol and acetic acid. It is a clear colorless liquid that is only slightly soluble in water, but very soluble in most organic solvents. Isopentyl acetate belongs to the family of Carboxylic Acid Esters. These are carboxylic acid derivatives in which the carbo atom from the carbonyl group is atached to an alkyl or oaryl moiety through an oxygen atom . isoamyl acetate is a metabolite found in or produced by Saccharomyces cerevisiae.

Computed Properties

Molecular Weight:	130.18 g/mol
XLogP3:	2
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	2
Rotatable Bond Count:	4
Exact Mass:	130.099379685 g/mol
Monoisotopic Mass:	130.099379685 g/mol
Topological Polar Surface Area:	26.3 Å²
Heavy Atom Count:	9
Formal Charge:	0
Complexity:	86.9
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

hazard signal	Warning
hazard classes and categories	Flam. Liq. 3 (99.97%) Flammable liquid - category 3 Flammable liquids - Category 3 Skin corrosion/irritation - Category 3 Serious eye damage/eye irritation - Category 2B Specific target organ toxicity - Single exposure - Category 3 (Respiratory tract irritation, Narcotic effects) Specific target organ toxicity - Repeated exposure - Category 1 (nervous system) Skin corrosion/irritation - Category 2 Serious eye damage/eye irritation - Category 2 Specific target organ toxicity - Repeated exposure - Category 1 (optic nerve) Flammable - 3rd degree Flam. Liq. 3
precautionary statement codes	P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501
hazard statements	H226 (99.97%): Flammable liquid and vapor [Warning Flammable liquids]
hazards summary	Esters may induce narcosis in animal experiments, but workers' exposures are limited by irritating effects. See appendix in: A skin, eye, and respiratory tract irritant. Inhalation of high concentrations can cause CNS depression. The pentyl acetates are sensory irritants in the work environment. At higher levels in animal experiments, they cause narcosis, hepatotoxicity, and developmental toxicity.

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*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!

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About this item

IUPAC name	3-methylbutyl acetate
canonical smiles	CC(C)CCOC(=O)C
inchi	InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3
inchi key	MLFHJEHSLIIPHL-UHFFFAOYSA-N
molecular formula	C7H14O2
synonyms	ISOAMYL ACETATE 3-Methylbutyl acetate Isopentyl acetate 123-92-2 Isopentyl ethanoate
Compound Description	Iso-amyl acetate is an oily liquid; colorless; banana odor. Floats and mixes with water. Flammable, irritating vapor is produced. Isoamyl acetate is the acetate ester of isoamylol. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It is functionally related to an isoamylol. Isoamyl acetate is a natural product found in Humulus lupulus, Zingiber mioga, and other organisms with data available. Isopentyl acetate is found in apple. Isopentyl acetate is present in many fruit aromas, especially banana. Isopentyl acetate is used in banana flavouring. Isoamyl acetate has a strong odor which is also described as similar to both banana and pear. Banana oil is a term that is applied either to pure isoamyl acetate or to flavorings that are mixtures of isoamyl acetate, amyl acetate, nitrocellulose and other flavors. Pear oil commonly refers to a solution of isoamyl acetate in ethanol that is used as an artificial flavor. Isoamyl acetate, also known as isopentyl acetate, is an organic compound that is the ester formed from isoamyl alcohol and acetic acid. It is a clear colorless liquid that is only slightly soluble in water, but very soluble in most organic solvents. Isopentyl acetate belongs to the family of Carboxylic Acid Esters. These are carboxylic acid derivatives in which the carbo atom from the carbonyl group is atached to an alkyl or oaryl moiety through an oxygen atom . isoamyl acetate is a metabolite found in or produced by Saccharomyces cerevisiae.

Computed Properties

Molecular Weight:	130.18 g/mol
XLogP3:	2
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	2
Rotatable Bond Count:	4
Exact Mass:	130.099379685 g/mol
Monoisotopic Mass:	130.099379685 g/mol
Topological Polar Surface Area:	26.3 Å²
Heavy Atom Count:	9
Formal Charge:	0
Complexity:	86.9
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

hazard signal	Warning
hazard classes and categories	Flam. Liq. 3 (99.97%) Flammable liquid - category 3 Flammable liquids - Category 3 Skin corrosion/irritation - Category 3 Serious eye damage/eye irritation - Category 2B Specific target organ toxicity - Single exposure - Category 3 (Respiratory tract irritation, Narcotic effects) Specific target organ toxicity - Repeated exposure - Category 1 (nervous system) Skin corrosion/irritation - Category 2 Serious eye damage/eye irritation - Category 2 Specific target organ toxicity - Repeated exposure - Category 1 (optic nerve) Flammable - 3rd degree Flam. Liq. 3
precautionary statement codes	P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501
hazard statements	H226 (99.97%): Flammable liquid and vapor [Warning Flammable liquids]
hazards summary	Esters may induce narcosis in animal experiments, but workers' exposures are limited by irritating effects. See appendix in: A skin, eye, and respiratory tract irritant. Inhalation of high concentrations can cause CNS depression. The pentyl acetates are sensory irritants in the work environment. At higher levels in animal experiments, they cause narcosis, hepatotoxicity, and developmental toxicity.

Product No: EE0818

iso-AMYL ACETATE 98% For Synthesis

Product No: EE0818

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

SAFETY AND HAZARDS

About this item

Documentation

Certificate of Analysis

Require a Sample Certificate of Analysis (COA) ?

Reviews

Product No: EE0818

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?