ContaminantDB: Hydroprene

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:40:22 UTC

Update Date

2016-11-09 01:13:45 UTC

Accession Number

CHEM008187

Identification

Common Name

Hydroprene

Class

Small Molecule

Description

The ethyl ester of (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoic acid

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E,4E)-3,7,11-Trimethyldodeca-2,4-dienoic acid, ethyl ester	ChEBI
(2E,4E)-Hydroprene	ChEBI
(e,e)-3,7,11-Trimethyl-2,4-dodecadienoic acid, ethyl ester	ChEBI
(RS)-Hydroprene	ChEBI
Ethyl (2E,4E)-3,7,11-trimethyl-2,4-dodecadienoate	ChEBI
Ethyl (e,e)-(+-)-3,7,11-trimethyl-2,4-dodecadienoate	ChEBI
Ethyl (e,e)-3,7,11-trimethyl-2,4-dodecadienoate	ChEBI
Ethyl 3,7,11-trimethyl-trans-2,trans-4-dodecadienoate	ChEBI
Gencor	ChEBI
ZR 512	ChEBI
(2E,4E)-3,7,11-Trimethyldodeca-2,4-dienoate, ethyl ester	Generator
(e,e)-3,7,11-Trimethyl-2,4-dodecadienoate, ethyl ester	Generator
Ethyl (2E,4E)-3,7,11-trimethyl-2,4-dodecadienoic acid	Generator
Ethyl (e,e)-(+-)-3,7,11-trimethyl-2,4-dodecadienoic acid	Generator
Ethyl (e,e)-3,7,11-trimethyl-2,4-dodecadienoic acid	Generator
Ethyl 3,7,11-trimethyl-trans-2,trans-4-dodecadienoic acid	Generator
Ethyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoic acid	Generator
Hydroprene	MeSH
Ethyl-3,7,11-trimethyl-2,4-dodecadienoate, ((e,e)-(+-))-isomer	MeSH
Ethyl-3,7,11-trimethyl-2,4-dodecadienoate, (e,Z)-isomer	MeSH
Ethyl-3,7,11-trimethyl-2,4-dodecadienoate, (R-(e,e))-isomer	MeSH
Ethyl-3,7,11-trimethyl-2,4-dodecadienoate, ((Z,Z)-(+-))-isomer	MeSH
Ethyl-3,7,11-trimethyl-2,4-dodecadienoate, (S-(e,e))-isomer	MeSH
Ethyl-3,7,11-trimethyl-2,4-dodecadienoate, (Z,e)-isomer	MeSH
Altozar	MeSH
Ethyl-3,7,11-trimethyl-2,4-dodecadienoate	MeSH
Ethyl-3,7,11-trimethyl-2,4-dodecadienoate, (Z,Z)-isomer	MeSH

Chemical Formula

C₁₇H₃₀O₂

Average Molecular Mass

266.425 g/mol

Monoisotopic Mass

266.225 g/mol

CAS Registry Number

41096-46-2

IUPAC Name

ethyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate

Traditional Name

gencor

SMILES

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

InChI Identifier

InChI=1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+

InChI Key

FYQGBXGJFWXIPP-UEVLXMDPSA-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

Farsesane sesquiterpenoid
Sesquiterpenoid
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate 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

ethyl ester (CHEBI:39234 )
farnesane sesquiterpenoid (CHEBI:39234 )
Pesticides (C18862 )

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	0.00097 g/L	ALOGPS
logP	6.22	ALOGPS
logP	5.67	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-6.8	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	10	ChemAxon
Refractivity	83.79 m³·mol⁻¹	ChemAxon
Polarizability	33.22 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-016r-1790000000-30dc60a6f0a72b4df2c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-3910000000-e22fb07ce83bdda4d45f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0avi-9600000000-81443e39acbbc1eeca4e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-1190000000-4797f65fb148e8752b1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-4290000000-3539de29d745a5e3938b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00mn-8960000000-3d1825b5f61db46a5fe2	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

Hydroprene

Chemspider ID

Not Available

ChEBI ID

39234

PubChem Compound ID

5372477

Kegg Compound ID

C18862

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Hydroprene (CHEM008187)

Structure for CHEM008187: Hydroprene