ChemFOnt: Showing chemical card for 4,5-Dimethyl-2-ethylphenol (CFc000282331)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:35 UTC

Chemfont ID

CFc000282331

Molecule Identification

Common Name

4,5-Dimethyl-2-ethylphenol

Definition

4,5-dimethyl-2-ethylphenol is a member of the class of compounds known as para cresols. Para cresols are compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and 4. 4,5-dimethyl-2-ethylphenol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 4,5-dimethyl-2-ethylphenol can be found in pot marjoram, which makes 4,5-dimethyl-2-ethylphenol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₄O

Average Molecular Weight

150.2176

Monoisotopic Molecular Weight

150.10446507

IUPAC Name

2-ethyl-4,5-dimethylphenol

Traditional Name

2-ethyl-4,5-dimethylphenol

CAS Registry Number

None

SMILES

CCC1=CC(C)=C(C)C=C1O

InChI Identifier

InChI=1S/C10H14O/c1-4-9-5-7(2)8(3)6-10(9)11/h5-6,11H,4H2,1-3H3

InChI Key

ZUDAICPAUJSPHK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as para cresols. Para cresols are compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and 4.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

O-xylene
Xylene
P-cresol
M-cresol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302815)

Food

Herb and spice

Herb

Pot marjoram (FooDB: FOOD00123)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.85 g/L	ALOGPS
logP	3.31	ALOGPS
logP	3.65	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	10.74	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	47.76 m³·mol⁻¹	ChemAxon
Polarizability	17.92 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302815

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006364

KNApSAcK ID

Not Available

Chemspider ID

216635

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4,5-Dimethyl-2-ethylphenol (CFc000282331)

MOL for CFc000282331 (4,5-Dimethyl-2-ethylphenol)

3D MOL for CFc000282331 (4,5-Dimethyl-2-ethylphenol)

3D SDF for CFc000282331 (4,5-Dimethyl-2-ethylphenol)

3D-SDF for CFc000282331 (4,5-Dimethyl-2-ethylphenol)

PDB for CFc000282331 (4,5-Dimethyl-2-ethylphenol)

3D PDB for CFc000282331 (4,5-Dimethyl-2-ethylphenol)

SMILES for CFc000282331 (4,5-Dimethyl-2-ethylphenol)

INCHI for CFc000282331 (4,5-Dimethyl-2-ethylphenol)

Structure for CFc000282331 (4,5-Dimethyl-2-ethylphenol)

3D Structure for CFc000282331 (4,5-Dimethyl-2-ethylphenol)