3-HEXENYL ISOVALERATE (CED0013334)

Record Information

Version

1.0

Creation Date

2016-05-19 02:08:44 UTC

Update Date

2026-03-31 22:05:31 UTC

SynCED ID

CED0013334

Secondary Accession Numbers

CHEM005982

Identification

Common Name

3-HEXENYL ISOVALERATE

Class

Small Molecule

Description

3-HEXENYL ISOVALERATE is an organic compound with the formula C11H20O2 and an average molecular weight of 184.28 g/mol. 3-HEXENYL ISOVALERATE belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This substance is utilized industrially as a nutrient and flavouring agent. It has been recorded as being found in household cleaning and consumer products, specifically within tobacco product cases.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
cis-3-Hexenyl 3-methylbutanoic acid	Generator
(3Z)-3-Hexenyl 3-methylbutanoate	HMDB
(Z)-3-Hexen-1-yl isovalerate	HMDB
(Z)-3-Hexenyl 3-methylbutanoate	HMDB
(Z)-3-Hexenyl 3-methylbutyrate	HMDB
(Z)-3-Hexenyl isopentanoate	HMDB
(Z)-3-Hexenyl isovalerate	HMDB
(Z)-Hex-3-enyl 3-methylbutanoate	HMDB
(Z)-Hex-3-enyl isovalerate	HMDB
3-Hexen-1-yl 3-methylbutanoate	HMDB
3-Hexenyl 3-methylbutanoate	HMDB
3-Hexenyl ester(Z)-isovaleric acid	HMDB
3-Hexenyl isopentanoate	HMDB
3-Hexenyl isovalerate	HMDB
3-Methyl-3-hexenyl ester(Z)-butanoic acid	HMDB
Butanoic acid, 3-methyl-, (3Z)-3-hexen-1-yl ester	HMDB
Butanoic acid, 3-methyl-, (3Z)-3-hexenyl ester	HMDB
Butanoic acid, 3-methyl-, 3-hexen-1-yl ester	HMDB
Butanoic acid, 3-methyl-, 3-hexenyl ester	HMDB
cis-3-Hexenyl isopentanoate	HMDB
cis-3-Hexenyl isovalerate	HMDB
cis-Hex-3-enyl 3-methylbutanoate	HMDB
FEMA 3498	HMDB
Hex-3-enyl isovalerate	HMDB
Isovaleric acid cis-3-hexenyl ester	HMDB
Isovaleric acid, 3-hexenyl ester	HMDB
(Z)-3-Hexenyl 3-methylbutanoic acid	Generator

Chemical Formula

C₁₁H₂₀O₂

Average Molecular Mass

184.275 g/mol

Monoisotopic Mass

184.146 g/mol

CAS Registry Number

10032-11-8

IUPAC Name

(3Z)-hex-3-en-1-yl 3-methylbutanoate

Traditional Name

(3Z)-hex-3-en-1-yl 3-methylbutanoate

SMILES

CC\C=C/CCOC(=O)CC(C)C

InChI Identifier

InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5-

InChI Key

AIQLNKITFBJPFO-WAYWQWQTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010592 )

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

freshness odour ?

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	0.13 g/L	ALOGPS
logP	3.65	ALOGPS
logP	3.21	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-7	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	7	ChemAxon
Refractivity	55.38 m³·mol⁻¹	ChemAxon
Polarizability	22.22 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0ap0-9000000000-0c809782830a2df98a23	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	splash10-000i-7900000000-fecf9121d448127a0c49	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001r-9100000000-2e7eef2378186000febd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-9000000000-fa5db637641e3c3fba29	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-8900000000-54963f5b4493bb2ae704	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f89-9500000000-833812d3933fd77ddfe6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-053r-9100000000-7ba0e90b1b3972856931	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000t-9500000000-6f6ba53173a16c0ccf67	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ue9-6900000000-b38a76d4aab1f27d142a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kf-9000000000-5a6c706ae8bb4141b22c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0540-9200000000-9a1d4307e7d0a847f6f4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052u-9000000000-f4df1a1baed48e4eb406	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-9000000000-a5202bde74642daf56d4	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
6607.0 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
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000490		Personal care & cosmetics	Not Available
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
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
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
CEDs000567	Tobacco Product Cases?Tobacco product cases can serve as a source of synthetic chemical contamination due to the presence of various additives and chemicals used in tobacco processing and product manufacturing.	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
CEDs000604	Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.	Agriculture & land management	PubChem
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	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
CEDs000735	Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.	Defense & military infrastructure	PubChem
CEDs01165	Tea Samples	Food, food processing & cookware	PMC11988505
CEDs01634	White Tea	Food, food processing & cookware	PMC11988505

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	Esterase	A3QR02	Chilo suppressalis	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 0.317 Statistical Significance 3.40e-04 Supporting Reference Compounds 1 E-value 2.64687
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.342 Statistical Significance 0.032 Supporting Reference Compounds 192 E-value 248.962
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.342 Statistical Significance 0.0255 Supporting Reference Compounds 127 E-value 198.749
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.269 Low confidence Statistical Significance 0.0013 Supporting Reference Compounds 1 E-value 9.88685
Click to view 3D structure	Oxoeicosanoid receptor 1	Q8TDS5	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.361 Statistical Significance 7.40e-04 Supporting Reference Compounds 4 E-value 5.76084
Click to view 3D structure	Seed linoleate 9S-lipoxygenase	P24095	Glycine max	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.263 Low confidence Statistical Significance 2.30e-04 Supporting Reference Compounds 1 E-value 1.79053
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.342 Statistical Significance 0.0298 Supporting Reference Compounds 89 E-value 231.991
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.269 Low confidence Statistical Significance 0.0034 Supporting Reference Compounds 21 E-value 26.7023
Click to view 3D structure	Cannabinoid receptor 2	P47936	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.277 Low confidence Statistical Significance 0.0102 Supporting Reference Compounds 39 E-value 79.0948
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.277 Low confidence Statistical Significance 0.0181 Supporting Reference Compounds 83 E-value 141.141
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.327 Statistical Significance 0.0455 Supporting Reference Compounds 102 E-value 354.603
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.269 Low confidence Statistical Significance 0.005 Supporting Reference Compounds 31 E-value 39.0025
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.269 Low confidence Statistical Significance 0.0033 Supporting Reference Compounds 30 E-value 25.3788
Click to view 3D structure	Prostaglandin G/H synthase 2	P79208	Ovis aries	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.361 Statistical Significance 0.0181 Supporting Reference Compounds 50 E-value 140.907
Click to view 3D structure	Putative P2Y purinoceptor 10	O00398	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.276 Low confidence Statistical Significance 0.0022 Supporting Reference Compounds 10 E-value 17.3604
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.277 Low confidence Statistical Significance 0.1364 Supporting Reference Compounds 175 E-value 1062.25
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.277 Low confidence Statistical Significance 0.1578 Supporting Reference Compounds 200 E-value 1228.54
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.277 Low confidence Statistical Significance 0.1482 Supporting Reference Compounds 106 E-value 1153.49
Click to view 3D structure	Cannabinoid receptor 1	P47746	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.271 Low confidence Statistical Significance 0.0186 Supporting Reference Compounds 42 E-value 144.488
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.25 Low confidence Statistical Significance 0.0075 Supporting Reference Compounds 21 E-value 58.3869
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.25 Low confidence Statistical Significance 0.2898 Supporting Reference Compounds 373 E-value 2256.3
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.243 Low confidence Statistical Significance 0.3167 Supporting Reference Compounds 385 E-value 2465.17
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.243 Low confidence Statistical Significance 0.2597 Supporting Reference Compounds 310 E-value 2021.51
Click to view 3D structure	Retinoic acid receptor RXR-alpha	P19793	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.361 Statistical Significance 0.0427 Supporting Reference Compounds 82 E-value 332.105
Click to view 3D structure	Probable G-protein coupled receptor 34	Q9UPC5	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.276 Low confidence Statistical Significance 0.0096 Supporting Reference Compounds 11 E-value 75.0467