ContaminantDB: Angelic acid

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

Record Information

Version

1.0

Creation Date

2016-05-25 20:57:54 UTC

Update Date

2016-11-09 01:17:40 UTC

Accession Number

CHEM023308

Identification

Common Name

Angelic acid

Class

Small Molecule

Description

A 2-methylbut-2-enoic acid having its double bond in trans-configuration.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
(e)-2,3-Dimethylacrylic acid	ChEBI
(e)-2-Methylbut-2-enoic acid	ChEBI
(e)-2-Methylcrotonic acid	ChEBI
Methyl methacrylic acid	ChEBI
Tiglinsaeure	ChEBI
trans-2,3-Dimethylacrylic acid	ChEBI
trans-2-Methyl-2-butenoic acid	ChEBI
trans-2-Methylcrotonic acid	ChEBI
trans-alpha,beta-Dimethylacrylic acid	ChEBI
(e)-2,3-Dimethylacrylate	Generator
(e)-2-Methylbut-2-enoate	Generator
(e)-2-Methylcrotonate	Generator
Methyl methacrylate	Generator
trans-2,3-Dimethylacrylate	Generator
trans-2-Methyl-2-butenoate	Generator
trans-2-Methylcrotonate	Generator
trans-a,b-Dimethylacrylate	Generator
trans-a,b-Dimethylacrylic acid	Generator
trans-alpha,beta-Dimethylacrylate	Generator
trans-Α,β-dimethylacrylate	Generator
trans-Α,β-dimethylacrylic acid	Generator
Tiglate	Generator
(2E)-2-Methyl-2-butenoate	HMDB
(2E)-2-Methyl-2-butenoic acid	HMDB
(e)-2-Methyl-2-butenoate	HMDB
(e)-2-Methyl-2-butenoic acid	HMDB
(e)-2-Methyl-crotonate	HMDB
(e)-2-Methyl-crotonic acid	HMDB
2,3-Dimethylacrylate	HMDB
2,3-Dimethylacrylic acid	HMDB
2-Methyl-(e)-2-butenoate	HMDB
2-Methyl-(e)-2-butenoic acid	HMDB
2-Methyl-2-butenoate	HMDB
2-Methyl-2-butenoic acid	HMDB
2-Methyl-crotonate	HMDB
2-Methyl-crotonic acid	HMDB
2-Methylbut-2-enoate	HMDB
2-Methylbut-2-enoic acid	HMDB
Cevadate	HMDB
Cevadic acid	HMDB
e-Tiglate	HMDB
e-Tiglic acid	HMDB
epsilon-Tiglate	HMDB
epsilon-Tiglic acid	HMDB
Methylbutenoicacid	HMDB
Tiglinate	HMDB
Tiglinic acid	HMDB
trans-2-Methylcrotonic acid = trans-2-methyl-2-butenoate	HMDB
trans-2-Methylcrotonic acid = trans-2-methyl-2-butenoic acid	HMDB
trans-2-Methylcrotonic acid = trans-2-methyl-2-butenoic acid = tiglinate	HMDB
trans-2-Methylcrotonic acid = trans-2-methyl-2-butenoic acid = tiglinic acid	HMDB
Tiglic acid, (Z)-isomer	HMDB
Tiglic acid, (e)-isomer	HMDB

Chemical Formula

C₅H₈O₂

Average Molecular Mass

100.116 g/mol

Monoisotopic Mass

100.052 g/mol

CAS Registry Number

565-63-9

IUPAC Name

(2E)-2-methylbut-2-enoic acid

Traditional Name

tiglic acid

SMILES

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

InChI Identifier

InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3-

InChI Key

UIERETOOQGIECD-ARJAWSKDSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Methyl-branched fatty acids

Alternative Parents

Substituents

Methyl-branched fatty acid
Unsaturated 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

2-methylbut-2-enoic acid (CHEBI:9592 )
Branched fatty acids (LMFA01020030 )

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	83 g/L	ALOGPS
logP	1.13	ALOGPS
logP	1.32	ChemAxon
logS	-0.08	ALOGPS
pKa (Strongest Acidic)	4.97	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	1	ChemAxon
Refractivity	27.32 m³·mol⁻¹	ChemAxon
Polarizability	10.39 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	splash10-0zi0-9000000000-4314e75ba9656b7fb97f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0ab9-9200000000-1e8cf22de89b50fd327d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)	splash10-0a4j-9000000000-388383b7e67bc9a78b31	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)	splash10-052b-9000000000-c5244acf58fff3e4aa88	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)	splash10-0002-9000000000-7b12a1fc25be25ecd884	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-0002-9000000000-af65ce24e97d441c9c9e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-052b-9000000000-b48bd344861272ddd921	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-0a4i-9000000000-4c3d75c63fc1a2aad554	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-001i-9000000000-e71258cb16f06217950b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0002-9000000000-af65ce24e97d441c9c9e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-052b-9000000000-b48bd344861272ddd921	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a4i-9000000000-4c3d75c63fc1a2aad554	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-001i-9000000000-e71258cb16f06217950b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-000i-9000000000-5fcd95fb9bb6f029867c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-7daa8fdc26ee8a9bae52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ue9-9500000000-9e8414fb7b7ae1c01782	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a59-9100000000-ad21d817c30785ef1c81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-fde57dbd7bb552649d7d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-1c91e2936e306ff07e44	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4j-9000000000-d54eabf82c98dd7ebee8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-b3098892d6bc4e516906	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-5289cc75fe7aae11de79	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000t-9000000000-16cd54f70787a892bf2b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-59b712b76240ebaa6888	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-0cc8aed45af20d83ec92	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-821598b1a2e8057a3567	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4r-9000000000-5e5e9fc82472025ff503	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0zg0-9100000000-52eb3e4847f5360388c3	Spectrum
1D NMR	1H 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
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum