ContaminantDB: 2-PENTENOIC ACID

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:21:17 UTC

Update Date

2016-11-09 01:09:51 UTC

Accession Number

CHEM007087

Identification

Common Name

2-PENTENOIC ACID

Class

Small Molecule

Description

A pent-3-enoic acid in trans- configuration.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E)-2-Pentenoic acid	ChEBI
(e)-2-Pentenic acid	ChEBI
(e)-2-Pentenoic acid	ChEBI
(e)-Pent-2-en-1-Oic acid	ChEBI
5:1, N-3 trans	ChEBI
C5:1, N-3 trans	ChEBI
e-2-Pentencarbonsaeure	ChEBI
Pent-2t-ensaeure	ChEBI
trans-2-Pentenic acid	ChEBI
trans-2-Pentenoic acid	ChEBI
trans-alpha,beta-Penteneoic acid	ChEBI
trans-Pent-2-ensaeure	ChEBI
(2E)-2-Pentenoate	Generator
(e)-2-Pentenate	Generator
(e)-2-Pentenoate	Generator
(e)-Pent-2-en-1-Oate	Generator
trans-2-Pentenate	Generator
trans-2-Pentenoate	Generator
trans-a,b-Penteneoate	Generator
trans-a,b-Penteneoic acid	Generator
trans-alpha,beta-Penteneoate	Generator
trans-Α,β-penteneoate	Generator
trans-Α,β-penteneoic acid	Generator
2-Pentenoate	Generator
(2Z)-2-Pentenoic acid	HMDB
(2Z)-Pent-2-enoic acid	HMDB
(Z)-2-Pentenoic acid	HMDB
2-En-valproic acid	HMDB
2-Ene-vpa	HMDB
2-N-Propyl-2-pentenoic acid	HMDB
Amicetose	HMDB
C2H5CH=chcooh	HMDB
cis-alpha,beta-Penteneoic acid	HMDB
b-Ethyl acrylate	Generator
b-Ethyl acrylic acid	Generator
beta-Ethyl acrylate	Generator
Β-ethyl acrylate	Generator
Β-ethyl acrylic acid	Generator
Pent-2-enoic acid, (e)-isomer	MeSH
Pent-2-enoic acid	MeSH

Chemical Formula

C₅H₈O₂

Average Molecular Mass

100.116 g/mol

Monoisotopic Mass

100.052 g/mol

CAS Registry Number

626-98-2

IUPAC Name

(2E)-pent-2-enoic acid

Traditional Name

trans-2-pentenoic acid

SMILES

CC\C=C\C(O)=O

InChI Identifier

InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+

InChI Key

YIYBQIKDCADOSF-ONEGZZNKSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Straight chain fatty acids

Alternative Parents

Substituents

Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

pent-2-enoic acid (CHEBI:38366 )
Unsaturated fatty acids (LMFA01030005 )

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	42.6 g/L	ALOGPS
logP	1.19	ALOGPS
logP	1.36	ChemAxon
logS	-0.37	ALOGPS
pKa (Strongest Acidic)	5.03	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	27.57 m³·mol⁻¹	ChemAxon
Polarizability	10.56 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-0zi3-9000000000-a8f27797731f7436a9da	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-05fr-9200000000-08e4b025e14e4f1f9106	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-0ue9-9700000000-3205cce1587246faa6ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a5c-9100000000-51ba496011d71a9154fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-2e1fe9f091dd06587f28	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-2fef3b0b5dcc9e843b51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052b-9000000000-03532d3f0928e895c0ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-2b1a41f408f771e0d1fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000t-9000000000-c0d5422d0568a302c7ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-2d451157410efa0f1e23	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0nmi-9000000000-0e285b5eef3fae315efc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-1288d590f152cb299bb8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-b665acbbdb5d48a0a716	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4r-9000000000-d104abd18ec917550cae	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum