ContaminantDB: Methyl 5-(1-Propynyl)-2-thiophenepropanoate

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:41:10 UTC

Update Date

2016-11-09 01:18:45 UTC

Accession Number

CHEM028771

Identification

Common Name

Methyl 5-(1-Propynyl)-2-thiophenepropanoate

Class

Small Molecule

Description

Methyl 5-(1-Propynyl)-2-thiophenepropanoate is found in herbs and spices. Methyl 5-(1-Propynyl)-2-thiophenepropanoate is isolated from Artemisia absinthium (wormwood) roo

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl 5-(1-propynyl)-2-thiophenepropanoic acid	Generator
Methyl 3-[5-(prop-1-yn-1-yl)thiophen-2-yl]propanoic acid	HMDB

Chemical Formula

C₁₁H₁₂O₂S

Average Molecular Mass

208.277 g/mol

Monoisotopic Mass

208.056 g/mol

CAS Registry Number

67901-30-8

IUPAC Name

methyl 3-[5-(prop-1-yn-1-yl)thiophen-2-yl]propanoate

Traditional Name

methyl 3-[5-(prop-1-yn-1-yl)thiophen-2-yl]propanoate

SMILES

COC(=O)CCC1=CC=C(S1)C#CC

InChI Identifier

InChI=1S/C11H12O2S/c1-3-4-9-5-6-10(14-9)7-8-11(12)13-2/h5-6H,7-8H2,1-2H3

InChI Key

UOKDPAAQNNWFSY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

2,5-disubstituted thiophene
Fatty acid ester
Heteroaromatic compound
Methyl ester
Thiophene
Carboxylic acid ester
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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

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	0.014 g/L	ALOGPS
logP	3.13	ALOGPS
logP	3.23	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	-7	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	5	ChemAxon
Refractivity	54.24 m³·mol⁻¹	ChemAxon
Polarizability	23.2 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-000j-1900000000-8ec077db4b4c8bd7d1be	Spectrum
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	splash10-0a6r-0950000000-864b8e64a5c566b508c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0550-5920000000-35ab1dba069fecded722	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9500000000-da36e3e3c2e8145f73ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1790000000-29bb4b17c18b20006291	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-5950000000-ac6235014209fb697f4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01qa-9600000000-a7ae29fa1faf1e5adb09	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0390000000-d719bcf863d117091660	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dm-4910000000-9d68017e805c55f40649	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00e9-9800000000-ac166f9ef9c8d4dcb442	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0890000000-869fdaae623757b42bc7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05ia-1900000000-00741491cacf2459352d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00a9-9700000000-a29a7508ebd89ee7d777	Spectrum