PIPERITENONE (CED0010342)

Record Information

Version

1.0

Creation Date

2016-05-19 02:22:44 UTC

Update Date

2026-08-19 02:55:16 UTC

SynCED ID

CED0010342

Secondary Accession Numbers

CHEM007218

Identification

Common Name

PIPERITENONE

Class

Small Molecule

Description

PIPERITENONE is an organic compound with the formula C13H24O4 and an average molecular weight of 244.33 g/mol. PIPERITENONE belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. Industrially, this substance is utilized as a nutrient and a flavouring. It has been recorded in indoor air, dust, and atmospheric transport, with inhalation listed as a recorded route of exposure.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,11-Dimethyl undecanedioic acid	Generator
Dimethyl undecanedioic acid	Generator

Chemical Formula

C₁₃H₂₄O₄

Average Molecular Mass

244.331 g/mol

Monoisotopic Mass

244.167 g/mol

CAS Registry Number

491-09-8

IUPAC Name

1,11-dimethyl undecanedioate

Traditional Name

1,11-dimethyl undecanedioate

SMILES

COC(=O)CCCCCCCCCC(=O)OC

InChI Identifier

InChI=1S/C13H24O4/c1-16-12(14)10-8-6-4-3-5-7-9-11-13(15)17-2/h3-11H2,1-2H3

InChI Key

LADJFIHHYMBJHB-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
Dicarboxylic acid or derivatives
Methyl ester
Carboxylic acid ester
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	0.029 g/L	ALOGPS
logP	3.52	ALOGPS
logP	3.01	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	65.28 m³·mol⁻¹	ChemAxon
Polarizability	29.09 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ot-0290000000-d3d44bfffd9dcdfa51ed	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01p2-1960000000-cf907c4e7adae6b386ca	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0r03-9500000000-5a13c551ff1ce541ab13	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0090000000-662c470a398f647b1790	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ox-1290000000-5054561102b44be5378f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05al-9710000000-78f9d4a0eda96d2d6803	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
5610.0 Log mg/kg [3200:10000]	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
CEDs000019	Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.	Air, dust & atmospheric transport	Not Available
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
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

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 0.615 Applicability Domain 0.615 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 0.345 Applicability Domain 0.375 Statistical Significance 0.0038 Supporting Reference Compounds 197 E-value 29.2713
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.345 Applicability Domain 0.375 Statistical Significance 0.0055 Supporting Reference Compounds 127 E-value 42.5057
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.343 Applicability Domain 0.375 Statistical Significance 0.0014 Supporting Reference Compounds 21 E-value 11.2103
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	Prediction Confidence Score 0.33 Applicability Domain 0.375 Statistical Significance 0.0091 Supporting Reference Compounds 149 E-value 70.8428
Click to view 3D structure	Allene oxide synthase, chloroplastic	Q96242	Arabidopsis thaliana	Predicted (SEA)	Prediction Confidence Score 0.327 Applicability Domain 0.327 Statistical Significance 2.00e-05 Supporting Reference Compounds 1 E-value 0.155698
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.326 Applicability Domain 0.375 Statistical Significance 0.0056 Supporting Reference Compounds 89 E-value 43.6734
Click to view 3D structure	Acidic phospholipase A2 CM-I	P00602	Naja mossambica	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 0.317 Statistical Significance 0.0011 Supporting Reference Compounds 1 E-value 8.32987
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	Prediction Confidence Score 0.316 Applicability Domain 0.316 Statistical Significance 2.30e-04 Supporting Reference Compounds 1 E-value 1.79053
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 0.31 Applicability Domain 0.31 Statistical Significance 4.10e-04 Supporting Reference Compounds 1 E-value 3.19182
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.375 Statistical Significance 0.0164 Supporting Reference Compounds 192 E-value 127.595
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.333 Statistical Significance 0.0015 Supporting Reference Compounds 40 E-value 11.9888
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.333 Statistical Significance 0.0013 Supporting Reference Compounds 21 E-value 10.0426
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.333 Statistical Significance 0.0013 Supporting Reference Compounds 31 E-value 10.3539
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.409 Statistical Significance 0.0715 Supporting Reference Compounds 553 E-value 556.466
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.333 Statistical Significance 0.0012 Supporting Reference Compounds 30 E-value 9.03051
Click to view 3D structure	Histone deacetylase 1	Q13547	Humans	Predicted (SEA)	Prediction Confidence Score 0.296 Applicability Domain 0.409 Statistical Significance 0.0761 Supporting Reference Compounds 497 E-value 592.199
Click to view 3D structure	Histone deacetylase HD2	Q94F81	Zea mays	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 0.409 Statistical Significance 0.0031 Supporting Reference Compounds 15 E-value 23.8219
Click to view 3D structure	Histone deacetylase 2	Q92769	Humans	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 0.409 Statistical Significance 0.0474 Supporting Reference Compounds 307 E-value 369.239
Click to view 3D structure	Histone deacetylase 3	O15379	Humans	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 0.409 Statistical Significance 0.039 Supporting Reference Compounds 257 E-value 303.301
Click to view 3D structure	Histone deacetylase 5	Q9UQL6	Humans	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.409 Statistical Significance 0.0242 Supporting Reference Compounds 172 E-value 188.707
Click to view 3D structure	Free fatty acid receptor 1	O14842	Humans	Predicted (SEA)	Prediction Confidence Score 0.287 Applicability Domain 0.375 Statistical Significance 0.0106 Supporting Reference Compounds 56 E-value 82.6759
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	Prediction Confidence Score 0.287 Applicability Domain 0.375 Statistical Significance 0.0012 Supporting Reference Compounds 15 E-value 9.57545
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.333 Statistical Significance 0.0139 Supporting Reference Compounds 102 E-value 108.288
Click to view 3D structure	Histone deacetylase 6	Q99P97	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.286 Low confidence Statistical Significance 0.0098 Supporting Reference Compounds 1 E-value 75.9808