ContaminantDB: Kinoprene

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:36:17 UTC

Update Date

2016-11-09 01:13:43 UTC

Accession Number

CHEM008036

Identification

Common Name

Kinoprene

Class

Small Molecule

Description

Contaminant Sources

My Exposome Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(e,e)-2-Propynyl 3,7,11-trimethyl-2,4-dodecadienoate	ChEBI
(e,e)-3,7,11-Trimethyl-2,4-dodecadienoic acid 2-propynyl ester	ChEBI
2-Propynyl (e,e)-3,7,11-trimethyl-2,4-dodecadienoate	ChEBI
(e,e)-2-Propynyl 3,7,11-trimethyl-2,4-dodecadienoic acid	Generator
(e,e)-3,7,11-Trimethyl-2,4-dodecadienoate 2-propynyl ester	Generator
2-Propynyl (e,e)-3,7,11-trimethyl-2,4-dodecadienoic acid	Generator
Prop-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoic acid	Generator
ZR 777, (e,e)-Isomer	MeSH
ZR 777, (S-(e,e))-Isomer	MeSH
ZR 777, ((e,e)-(+-))-Isomer	MeSH
ZR 777, (R-(e,e))-Isomer	MeSH
ZR-777 5E	MeSH
Kinopren	MeSH

Chemical Formula

C₁₈H₂₈O₂

Average Molecular Mass

276.420 g/mol

Monoisotopic Mass

276.209 g/mol

CAS Registry Number

42588-37-4

IUPAC Name

prop-2-yn-1-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate

Traditional Name

enstar

SMILES

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

InChI Identifier

InChI=1S/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h1,8,12,14-16H,7,9-11,13H2,2-5H3/b12-8+,17-14+

InChI Key

FZRBKIRIBLNOAM-WHVZTFIZSA-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
Acetylide
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

terminal acetylenic compound (CHEBI:39243 )
farnesane sesquiterpenoid (CHEBI:39243 )

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	0.0011 g/L	ALOGPS
logP	5.78	ALOGPS
logP	5.54	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	86.62 m³·mol⁻¹	ChemAxon
Polarizability	33.71 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1590000000-5c87df8beab837d6141c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-3910000000-9214c40bbf2b145121bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-9600000000-073f676d7cc23bf83ee3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00or-1090000000-61aa5d10f8c423dceaad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0690-3090000000-28da8a3f897fe8aaa33d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9350000000-f682192b997219c777db	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

Not Available

Chemspider ID

Not Available

ChEBI ID

39243

PubChem Compound ID

6434236

Kegg Compound ID

C19042

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Kinoprene (CHEM008036)

Structure for CHEM008036: Kinoprene