ContaminantDB: BUTYL BETA-(METHYLTHIO)ACRYLATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:56:16 UTC

Update Date

2016-11-09 01:09:26 UTC

Accession Number

CHEM004916

Identification

Common Name

BUTYL BETA-(METHYLTHIO)ACRYLATE

Class

Small Molecule

Description

Contaminant Sources

EAFUS Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Butyl b-(methylthio)acrylate	Generator
Butyl b-(methylthio)acrylic acid	Generator
Butyl beta-(methylthio)acrylic acid	Generator
Butyl β-(methylthio)acrylate	Generator
Butyl β-(methylthio)acrylic acid	Generator
Butyl (2E)-3-(methylsulfanyl)prop-2-enoic acid	Generator
Butyl (2E)-3-(methylsulphanyl)prop-2-enoate	Generator
Butyl (2E)-3-(methylsulphanyl)prop-2-enoic acid	Generator

Chemical Formula

C₈H₁₄O₂S

Average Molecular Mass

174.260 g/mol

Monoisotopic Mass

174.071 g/mol

CAS Registry Number

77105-53-4

IUPAC Name

butyl (2E)-3-(methylsulfanyl)prop-2-enoate

Traditional Name

butyl (2E)-3-(methylsulfanyl)prop-2-enoate

SMILES

[H]\C(SC)=C(\[H])C(=O)OCCCC

InChI Identifier

InChI=1S/C8H14O2S/c1-3-4-6-10-8(9)5-7-11-2/h5,7H,3-4,6H2,1-2H3/b7-5+

InChI Key

OMQHWYJQYZPKPJ-FNORWQNLSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as vinylogous thioesters. These are organic compounds containing a thioester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Vinylogous thioesters

Sub Class

Not Available

Direct Parent

Vinylogous thioesters

Alternative Parents

Substituents

Vinylogous thioester
Acrylic acid or derivatives
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Thioenolether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Sulfenyl compound
Organosulfur compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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

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	0.17 g/L	ALOGPS
logP	2.35	ALOGPS
logP	2.47	ChemAxon
logS	-3	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	6	ChemAxon
Refractivity	48.78 m³·mol⁻¹	ChemAxon
Polarizability	19.31 Å³	ChemAxon
Number of Rings	0	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-3900000000-0b1420bca745ccd38bbc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pb9-9600000000-4a375994c2b61bd6c9c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-941ecc76bfe2a71b91ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-006t-9600000000-f438dba137d154b94405	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9200000000-e12a78a4af00d4786986	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-54d575b49a8053688f1b	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

Not Available

PubChem Compound ID

71587283

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

BUTYL BETA-(METHYLTHIO)ACRYLATE (CHEM004916)

Structure for CHEM004916: BUTYL BETA-(METHYLTHIO)ACRYLATE