ContaminantDB: Methoprene I

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:36:51 UTC

Update Date

2026-03-26 21:14:56 UTC

Accession Number

CHEM008059

Identification

Common Name

Methoprene I

Class

Small Molecule

Description

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(e,e)-1-Methylethyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate	ChEBI
(e,e)-11-Methoxy-3,7,11-trimethyl-2,4-dodecadienoic acid 1-methylethyl ester	ChEBI
(e,e)-Isopropyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate	ChEBI
Isopropyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate	ChEBI
Isopropyl (ee)-(RS)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate	ChEBI
ZR 515	ChEBI
Zodiac	Kegg
(e,e)-1-Methylethyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoic acid	Generator
(e,e)-11-Methoxy-3,7,11-trimethyl-2,4-dodecadienoate 1-methylethyl ester	Generator
(e,e)-Isopropyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoic acid	Generator
Isopropyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid	Generator
Isopropyl (ee)-(RS)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid	Generator
Propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid	Generator
Altosid PS10	MeSH
Methoprene	MeSH
Altosid PS 10	MeSH
Altosid PS-10	MeSH
Altosid	MeSH

Chemical Formula

C₁₉H₃₄O₃

Average Molecular Mass

310.478 g/mol

Monoisotopic Mass

310.251 g/mol

CAS Registry Number

40596-69-8

IUPAC Name

propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate

Traditional Name

manta

SMILES

[H]\C(CC(C)CCCC(C)(C)OC)=C(\[H])/C(/C)=C(\[H])C(=O)OC(C)C

InChI Identifier

InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+

InChI Key

NFGXHKASABOEEW-LDRANXPESA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Farsesane sesquiterpenoid
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

isopropyl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate (CHEBI:34839 )
Pesticides (C14308 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	0.0031 g/L	ALOGPS
logP	5.87	ALOGPS
logP	5.26	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	94.79 m³·mol⁻¹	ChemAxon
Polarizability	37.93 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1193000000-746a9310274ea94a8639	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bt9-4690000000-42ee1902fe86dcabfe00	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ntc-9700000000-e447d3383ec98e5daf03	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-5049000000-b611c7fc75f3a92e29ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9042000000-39bef9a0b22a868fbcc3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9030000000-2e11e1bc284b72e3b874	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Methoprene

Chemspider ID

Not Available

ChEBI ID

34839

PubChem Compound ID

5366546

Kegg Compound ID

C14308

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Methoprene I (CHEM008059)

Structure for CHEM008059: Methoprene I