ISOAMYL ISOBUTYRATE (CED0008847)

Record Information

Version

1.0

Creation Date

2016-05-19 02:10:30 UTC

Update Date

2026-08-25 15:09:18 UTC

SynCED ID

CED0008847

Secondary Accession Numbers

CHEM006139

Identification

Common Name

ISOAMYL ISOBUTYRATE

Class

Small Molecule

Description

Isoamyl isobutyrate is an organic compound with the chemical formula C9H18O2 and an average molecular weight of 158.24 g/mol. ISOAMYL ISOBUTYRATE belongs to the carboxylic acid derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. In industrial applications, the compound is utilized as a fragrance, as well as a flavouring and nutrient. It has been identified in four recorded sources across various sectors. Within food, food processing and cookware, it is associated with the treatment of hops, the preparation of wort, and the preparation of wine or sparkling wine. Additionally, it is found in electrical and electronic equipment, specifically in antennas.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Isoamyl 2-methylpropanoate	ChEBI
Isopentyl 2-methylpropanoate	ChEBI
Isopentyl isobutyrate	ChEBI
Isoamyl 2-methylpropanoic acid	Generator
Isopentyl 2-methylpropanoic acid	Generator
Isopentyl isobutyric acid	Generator
3-Methylbutyl 2-methylpropanoic acid	Generator
3-Methylbutyl isobutyrate	HMDB
FEMA 3507	HMDB
Isoamyl isobutanoate	HMDB
Isoamyl isobutyrate	HMDB
Isobutyric acid, isopentyl ester	HMDB
Isopentyl isobutanoate	HMDB
Propanoic acid, 2-methyl-, 3-methylbutyl ester	HMDB
3-Methylbutyl 2-methylpropionic acid	Generator

Chemical Formula

C₉H₁₈O₂

Average Molecular Mass

158.238 g/mol

Monoisotopic Mass

158.131 g/mol

CAS Registry Number

2050-01-3

IUPAC Name

3-methylbutyl 2-methylpropanoate

Traditional Name

3-methylbutyl 2-methylpropanoate

SMILES

CC(C)CCOC(=O)C(C)C

InChI Identifier

InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3

InChI Key

VFTGLSWXJMRZNB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty acid ester (CHEBI:87537 )
Wax monoesters (LMFA07010572 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.89 g/L	ALOGPS
logP	2.89	ALOGPS
logP	2.78	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	45.04 m³·mol⁻¹	ChemAxon
Polarizability	19.2 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum	splash10-006x-9000000000-f52f38a23e150d10c7c8	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-006x-9000000000-f52f38a23e150d10c7c8	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-006x-9000000000-60dc1a049045a8956a9c	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ab9-6900000000-a0b48a6cbf5a213c2299	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-9100000000-353411580b7954eee1a5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05fr-9000000000-8cfa01dae8eb02b9a943	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-5900000000-f9f75abc153b20f90c8e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-9200000000-10959c6781b619c61245	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kr-9000000000-32023c69989fb151960d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-9000000000-426f1b6001084d873f5c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-9000000000-90c84c09ac984fce7519	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9000000000-6d0188dd32d0a2360f58	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-9300000000-c0bdfe03b851672dec5f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-9100000000-4535bd6e237068590577	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-9000000000-a1bc130a2defab57a5c2	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
6529.0 Log mg/kg [3700:12000]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000506	Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.	Electrical & Electronic Equipment	PubChem
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	PubChem
CEDs000544	Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.	Food, food processing & cookware	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000549	Preparation Of Wine Or Sparkling Wine?The preparation of wine or sparkling wine involves various stages, including fermentation, aging, and bottling, which can introduce potential sources of synthetic chemical contamination.	Food, food processing & cookware	PubChem
CEDs000550	Preparation Of Wort?The preparation of wort involves the extraction of sugars from malted grains, a crucial step in the brewing process.	Food, food processing & cookware	PubChem
CEDs000553	Treatment Of Hops?Hops, a key ingredient in brewing and food flavoring, can be a source of synthetic chemical contamination due to various agricultural practices.	Food, food processing & cookware	PubChem
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	PubChem
CEDs000569	Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.	Household cleaning & consumer products	PubChem
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	PubChem
CEDs000693	Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs01084	Pharmaceutical Industries	Healthcare, pharmaceuticals & veterinary products	PMC8805862
CEDs01144	Food	Food, food processing & cookware	PMC8805862
CEDs01164	Beverage	Food, food processing & cookware	PMC8805862
CEDs02851	Cosmetic	Personal care & cosmetics	PMC8805862

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Hydrolase, alpha/beta hydrolase fold family	O69638	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.289 Low confidence Statistical Significance 6.50e-04 Supporting Reference Compounds 1 E-value 5.0602
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.267 Low confidence Statistical Significance 0.1384 Supporting Reference Compounds 385 E-value 1077.28
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.267 Low confidence Statistical Significance 0.1093 Supporting Reference Compounds 310 E-value 850.97
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.267 Low confidence Statistical Significance 0.1107 Supporting Reference Compounds 297 E-value 861.479
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.267 Low confidence Statistical Significance 0.1619 Supporting Reference Compounds 266 E-value 1260.77
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.267 Low confidence Statistical Significance 0.2222 Supporting Reference Compounds 373 E-value 1730.12
Click to view 3D structure	HTH-type quorum-sensing regulator RhlR	P54292	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.227 Low confidence Statistical Significance 0.0011 Supporting Reference Compounds 1 E-value 8.40772
Click to view 3D structure	Aspartyl aminopeptidase	Q9ULA0	Humans	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.278 Low confidence Statistical Significance 0.0029 Supporting Reference Compounds 6 E-value 22.8098
Click to view 3D structure	Calpain-1 catalytic subunit	P07384	Humans	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.245 Low confidence Statistical Significance 0.0709 Supporting Reference Compounds 47 E-value 552.029
Click to view 3D structure	Glutamine synthetase	P0A9C5	Escherichia coli K-12	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.216 Low confidence Statistical Significance 0.0013 Supporting Reference Compounds 1 E-value 10.1982
Click to view 3D structure	S-methylmethionine--homocysteine S-methyltransferase BHMT2	Q9H2M3	Humans	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.216 Low confidence Statistical Significance 0.001 Supporting Reference Compounds 1 E-value 7.94062
Click to view 3D structure	UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase	Q5HMD9	Staphylococcus epidermidis (strain ATCC 35984 / RP62A)	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.214 Low confidence Statistical Significance 0.0032 Supporting Reference Compounds 1 E-value 24.6004
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.245 Low confidence Statistical Significance 0.2732 Supporting Reference Compounds 167 E-value 2126.92
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.207 Applicability Domain 0.25 Low confidence Statistical Significance 0.149 Supporting Reference Compounds 98 E-value 1159.64
Click to view 3D structure	Cytosol aminopeptidase	P28838	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.237 Low confidence Statistical Significance 0.0694 Supporting Reference Compounds 18 E-value 540.04
Click to view 3D structure	Aminopeptidase B	Q9H4A4	Humans	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.278 Low confidence Statistical Significance 0.005 Supporting Reference Compounds 6 E-value 39.236
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.25 Low confidence Statistical Significance 0.2764 Supporting Reference Compounds 109 E-value 2151.83
Click to view 3D structure	Aminopeptidase N	P15145	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.237 Low confidence Statistical Significance 0.1019 Supporting Reference Compounds 40 E-value 793.673
Click to view 3D structure	Putative inactive group IIC secretory phospholipase A2	Q5R387	Humans	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.2 Low confidence Statistical Significance 0.0078 Supporting Reference Compounds 1 E-value 61.0338
Click to view 3D structure	2-dehydro-3-deoxyphosphooctonate aldolase	Q9JZ55	Neisseria meningitidis serogroup B (strain MC58)	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.2 Low confidence Statistical Significance 0.0011 Supporting Reference Compounds 1 E-value 8.40772
Click to view 3D structure	Aminopeptidase N	P04825	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.2 Low confidence Statistical Significance 0.0015 Supporting Reference Compounds 1 E-value 11.7552
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.217 Low confidence Statistical Significance 0.404 Supporting Reference Compounds 215 E-value 3144.8
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P08483	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.25 Low confidence Statistical Significance 0.1531 Supporting Reference Compounds 55 E-value 1191.79
Click to view 3D structure	Pepsin A	P00791	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.204 Low confidence Statistical Significance 0.0672 Supporting Reference Compounds 22 E-value 523.302
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.198 Applicability Domain 0.213 Low confidence Statistical Significance 0.6256 Supporting Reference Compounds 400 E-value 4870.56