Methyl heptadecanoate (CED0004322)

Record Information

Version

1.0

Creation Date

2026-04-03 15:55:44 UTC

Update Date

2026-04-17 15:45:47 UTC

SynCED ID

CED0004322

Secondary Accession Numbers

CHEM065785

Identification

Common Name

Methyl heptadecanoate

Class

Small Molecule

Description

Methyl heptadecanoate is an organic compound with the formula C18H36O2 and an average molecular weight of 284.48 g/mol. Methyl heptadecanoate belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This substance is found in or released from three recorded sources: household items such as watch chains, food processing and cookware—specifically fermentation processes for beer and food contact materials—and food. Recorded exposure routes for this compound include oral, touch, and inhalation. Regarding its application in plastics, methyl heptadecanoate is used in acrylonitrile butadiene styrene, while results are inconclusive for polypropylene and high-density polyethylene.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl heptadecanoic acid	Generator

Chemical Formula

C₁₈H₃₆O₂

Average Molecular Mass

284.484 g/mol

Monoisotopic Mass

284.272 g/mol

CAS Registry Number

1731-92-6

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCCCCCCCCCCCCCCCC(=O)OC

InChI Identifier

InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-17H2,1-2H3

InChI Key

HUEBIMLTDXKIPR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Methyl 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 (LMFA07010473 )

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

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum	splash10-000i-9520000000-a47b0c306bebe08cf5c9	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
8285.0 Log mg/kg [4700:15000]	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
CEDs000494	Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.	Food, food processing & cookware	Not Available
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
CEDs000577	Watch Chains?Watch chains, often made from various metals and synthetic materials, can be a source of chemical contamination due to the presence of coatings, adhesives, and plasticizers used in their manufacturing.	Household items	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
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
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	PubChem
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	PubChem
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	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
CEDs000698	Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.	Mining & metal processing	PubChem
CEDs000726	Pens?Pens, commonly utilized for writing and marking, can be a source of synthetic chemical contamination primarily due to the materials used in their manufacturing.	Paper, pulp & fiber products	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
CEDs000743	Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.	Wastewater, sanitation & biosolids	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

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	Cytochrome P450 2C23	P24470	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.533 Applicability Domain 0.533 Statistical Significance 1.00e-05 Supporting Reference Compounds 1 E-value 0.0778492
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.498 Applicability Domain 0.542 Statistical Significance 7.30e-04 Supporting Reference Compounds 197 E-value 5.68299
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.498 Applicability Domain 0.542 Statistical Significance 9.90e-04 Supporting Reference Compounds 127 E-value 7.70707
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.49 Applicability Domain 0.542 Statistical Significance 3.50e-04 Supporting Reference Compounds 21 E-value 2.72472
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.469 Applicability Domain 0.542 Statistical Significance 9.60e-04 Supporting Reference Compounds 89 E-value 7.47353
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	Prediction Confidence Score 0.448 Applicability Domain 0.448 Statistical Significance 6.00e-05 Supporting Reference Compounds 1 E-value 0.467095
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.439 Applicability Domain 0.542 Statistical Significance 0.002 Supporting Reference Compounds 192 E-value 15.9591
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	Prediction Confidence Score 0.428 Applicability Domain 0.542 Statistical Significance 2.80e-04 Supporting Reference Compounds 15 E-value 2.17978
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	Prediction Confidence Score 0.423 Applicability Domain 0.542 Statistical Significance 0.0015 Supporting Reference Compounds 149 E-value 11.366
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	Prediction Confidence Score 0.421 Applicability Domain 0.421 Statistical Significance 4.00e-05 Supporting Reference Compounds 1 E-value 0.311397
Click to view 3D structure	Acidic phospholipase A2 CM-I	P00602	Naja mossambica	Predicted (SEA)	Prediction Confidence Score 0.415 Applicability Domain 0.415 Statistical Significance 2.30e-04 Supporting Reference Compounds 1 E-value 1.79053
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.408 Applicability Domain 0.464 Statistical Significance 0.0021 Supporting Reference Compounds 106 E-value 16.504
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	Prediction Confidence Score 0.404 Applicability Domain 0.436 Statistical Significance 7.20e-04 Supporting Reference Compounds 40 E-value 5.60514
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	Prediction Confidence Score 0.404 Applicability Domain 0.436 Statistical Significance 3.00e-04 Supporting Reference Compounds 21 E-value 2.33548
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	Prediction Confidence Score 0.402 Applicability Domain 0.464 Statistical Significance 1.10e-04 Supporting Reference Compounds 40 E-value 0.856341
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.401 Applicability Domain 0.467 Statistical Significance 0.0022 Supporting Reference Compounds 83 E-value 17.4382
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	Prediction Confidence Score 0.398 Applicability Domain 0.436 Statistical Significance 3.50e-04 Supporting Reference Compounds 31 E-value 2.72472
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	Prediction Confidence Score 0.396 Applicability Domain 0.436 Statistical Significance 3.40e-04 Supporting Reference Compounds 30 E-value 2.64687
Click to view 3D structure	Juvenile hormone esterase	Q9GPG0	Manduca sexta	Predicted (SEA)	Prediction Confidence Score 0.389 Applicability Domain 0.464 Statistical Significance 7.00e-05 Supporting Reference Compounds 2 E-value 0.544945
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	Prediction Confidence Score 0.389 Applicability Domain 0.467 Statistical Significance 0.0017 Supporting Reference Compounds 104 E-value 13.4679
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	Prediction Confidence Score 0.386 Applicability Domain 0.467 Statistical Significance 0.0034 Supporting Reference Compounds 200 E-value 26.7023
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.385 Applicability Domain 0.467 Statistical Significance 0.0021 Supporting Reference Compounds 102 E-value 16.1148
Click to view 3D structure	DNA-directed DNA/RNA polymerase mu	Q9NP87	Humans	Predicted (SEA)	Prediction Confidence Score 0.381 Applicability Domain 0.381 Statistical Significance 2.00e-05 Supporting Reference Compounds 1 E-value 0.155698
Click to view 3D structure	DNA nucleotidylexotransferase	P06526	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.381 Applicability Domain 0.381 Statistical Significance 2.00e-05 Supporting Reference Compounds 1 E-value 0.155698
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	Prediction Confidence Score 0.378 Applicability Domain 0.467 Statistical Significance 0.0036 Supporting Reference Compounds 175 E-value 27.87