ChemFOnt: Showing chemical card for 3-(4-Methylphenyl)oxiranecarboxylic acid (CFc000012108)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:00:04 UTC

Chemfont ID

CFc000012108

Molecule Identification

Common Name

3-(4-Methylphenyl)oxiranecarboxylic acid

Definition

Esters used in perfumery and flavourin

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(4-Methylphenyl)oxiranecarboxylate	Generator
3-(4-Methylphenyl)oxirane-2-carboxylate	HMDB

Chemical Formula

C₁₀H₁₀O₃

Average Molecular Weight

178.1846

Monoisotopic Molecular Weight

178.062994186

IUPAC Name

3-(4-methylphenyl)oxirane-2-carboxylic acid

Traditional Name

3-(4-methylphenyl)oxirane-2-carboxylic acid

CAS Registry Number

81476-88-2

SMILES

CC1=CC=C(C=C1)C1OC1C(O)=O

InChI Identifier

InChI=1S/C10H10O3/c1-6-2-4-7(5-3-6)8-9(13-8)10(11)12/h2-5,8-9H,1H3,(H,11,12)

InChI Key

KYFKCKUXXZSOTF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Toluenes

Direct Parent

Toluenes

Alternative Parents

Substituents

Toluene
Oxirane carboxylic acid
Oxirane carboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030903)
Cytoplasm (HMDB: HMDB0030903)

Source

Endogenous

Endogenous (HMDB: HMDB0030903)

Exogenous

Food

Food (HMDB: HMDB0030903)

Exogenous (HMDB: HMDB0030903)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.57 g/L	ALOGPS
logP	1.13	ALOGPS
logP	1.94	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.85	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	46.2 m³·mol⁻¹	ChemAxon
Polarizability	18.26 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0030903

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002868

KNApSAcK ID

Not Available

Chemspider ID

13630303

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15225103

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(4-Methylphenyl)oxiranecarboxylic acid (CFc000012108)

MOL for CFc000012108 (3-(4-Methylphenyl)oxiranecarboxylic acid)

3D MOL for CFc000012108 (3-(4-Methylphenyl)oxiranecarboxylic acid)

3D SDF for CFc000012108 (3-(4-Methylphenyl)oxiranecarboxylic acid)

3D-SDF for CFc000012108 (3-(4-Methylphenyl)oxiranecarboxylic acid)

PDB for CFc000012108 (3-(4-Methylphenyl)oxiranecarboxylic acid)

3D PDB for CFc000012108 (3-(4-Methylphenyl)oxiranecarboxylic acid)

SMILES for CFc000012108 (3-(4-Methylphenyl)oxiranecarboxylic acid)

INCHI for CFc000012108 (3-(4-Methylphenyl)oxiranecarboxylic acid)

Structure for CFc000012108 (3-(4-Methylphenyl)oxiranecarboxylic acid)

3D Structure for CFc000012108 (3-(4-Methylphenyl)oxiranecarboxylic acid)