(E)-2-HEXENYL ISOVALERATE (CED0023306)

Record Information

Version

1.0

Creation Date

2016-05-19 02:08:44 UTC

Update Date

2026-08-18 13:09:15 UTC

Accession Number

CHEM005981

Identification

Common Name

(E)-2-HEXENYL ISOVALERATE

Class

Small Molecule

Description

(E)-2-HEXENYL ISOVALERATE belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This lipid and lipid-like molecule has the chemical formula C11H20O2 and an average molecular weight of 184.28 g/mol. In industrial applications, the compound is utilized as a fragrance, as well as a nutrient and flavouring agent. It has been recorded as a component found in household cleaning and consumer products, specifically within pipe accessories.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Hex-2-en-1-yl 3-methylbutanoic acid	Generator
Butanoate, 3-methyl-, 2-hexenyl ester	Generator

Chemical Formula

C₁₁H₂₀O₂

Average Molecular Mass

184.279 g/mol

Monoisotopic Mass

184.146 g/mol

CAS Registry Number

68698-59-9

IUPAC Name

hex-2-en-1-yl 3-methylbutanoate

Traditional Name

hex-2-en-1-yl 3-methylbutanoate

SMILES

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

InChI Identifier

InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h6-7,10H,4-5,8-9H2,1-3H3

InChI Key

SAVRWHQEMHIAEB-UHFFFAOYSA-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

Not Available

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	0.11 g/L	ALOGPS
logP	3.77	ALOGPS
logP	3.36	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	55.23 m³·mol⁻¹	ChemAxon
Polarizability	22.49 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 LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-9800000000-a6d613d0aaea98555090	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-9100000000-e975da6462ca0c775fee	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-9000000000-0555313c8caa141223eb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-8900000000-1698d82c6332f18f8bfa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f89-9600000000-2272595fb0c766888a96	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-053r-9100000000-eddd006c92438e7d6bea	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
6577.0	Log mg/kg	[3700:12000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
490		Personal care & cosmetics	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available

Pathways

0 pathways

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	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	7.31783
Click to view 3D structure	Cannabinoid receptor 2	P47936	Mus musculus	Predicted (SEA)	39.236
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	68.0402
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	16.3483
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	351.178
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	273.796
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	169.478
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	342.147
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	22.4206
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	16.4262
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	32.1517
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	419.529
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	291.857
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	575.072
Click to view 3D structure	Cannabinoid receptor 1	P47746	Mus musculus	Predicted (SEA)	56.5185
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	57.2192
Click to view 3D structure	Putative P2Y purinoceptor 10	O00398	Humans	Predicted (SEA)	15.6477
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	549.927
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q99677	Humans	Predicted (SEA)	11.366
Click to view 3D structure	Cannabinoid receptor 2	Q9QZN9	Rattus norvegicus	Predicted (SEA)	25.1453
Click to view 3D structure	Protein kinase C alpha type	P17252	Humans	Predicted (SEA)	1286.3
Click to view 3D structure	Oxoeicosanoid receptor 1	Q8TDS5	Humans	Predicted (SEA)	11.8331
Click to view 3D structure	Esterase	A3QR02	Chilo suppressalis	Predicted (SEA)	8.64126
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	1008.69
Click to view 3D structure	Fatty acid-binding protein, adipocyte	P15090	Humans	Predicted (SEA)	101.126