PhytoHub: Showing entry for Thymol

Thymol

Identification

PhytoHub ID

PHUB000096

Name

Thymol

Systematic Name

Not Available

Synonyms

3-p-cymenol
Timol

CAS Number

Not Available

Average Mass

150.221

Monoisotopic Mass

150.104465071

Chemical Formula

C₁₀H₁₄O

IUPAC Name

5-methyl-2-(propan-2-yl)phenol

InChI Key

MGSRCZKZVOBKFT-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3

SMILES

CC(C)C1=C(O)C=C(C)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 6.43e-01 g/l
LogS (ALOGPS): -2.37
LogP (ALOGPS): 3.16
Hydrogen Acceptors: 1
Hydrogen Donors: 1
Rotatable Bond Count: 1
Polar Surface Area: 20.23
Refractivity: 47.270900000000005
Polarizability: 17.839609246484677
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -5.231344648281414
pKa (strongest acidic): 10.592932954134925
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: Yes
MDDR-like Rule: No

External Links

ChEBI: 27607
PubChem: 6989
Chemistry Dashboard: DTXSID6034972
KNApSAcK: C00000155
MetaboLights: MTBLC27607
Phenol-Explorer: 671
PeakForestCompound: 000089

Taxonomy as Food Phytochemical

Family: Terpenoids
Class: Monoterpenoids
Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Prenol lipids
Super-class: Lipids and lipid-like molecules
Sub-class: Monoterpenoids
Direct Parent Name: Aromatic monoterpenoids
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Cumenes", "Hydrocarbon derivatives", "Meta cresols", "Monocyclic monoterpenoids", "Organooxygen compounds", "Phenylpropanes", "Toluenes"]
External Descriptor Annotations: ["Cyclic monoterpenes", "Menthane monoterpenoids", "monoterpenoid", "phenols"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Aromatic monoterpenoid", "Benzenoid", "Cumene", "Hydrocarbon derivative", "M-cresol", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "Organic oxygen compound", "Organooxygen compound", "P-cymene", "Phenol", "Phenylpropane", "Toluene"]

Spectra from Online Resources

Record ID	Source	Description	View
JP000908	MassBank	EI-B Spectrum - -, [M]+*	View Spectra
JP004060	MassBank	EI-B Spectrum - -, [M]+*	View Spectra
JP008423	MassBank	EI-B Spectrum - -, [M]+*	View Spectra
JP010793	MassBank	EI-B Spectrum - -, [M]+*	View Spectra
PS105302	ReSpect	N/A Spectrum - 20, [M+H]+	View Spectra

Food Sources

Name	Group
Common oregano	Herbs and Spices	Publications	Show
Common thyme	Herbs and Spices	Publications	Show
Nigella (Nigella sativa)	Herbs and Spices	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food Phytochemical	Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
Thymol	2,5-dihydroxy-p-cymene	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₄O₂	166.099379691
Thymol	2-(2-hydroxy-4-methylphenyl)propan-1-ol	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₄O₂	166.099379691
Thymol	5-hydroxymethyl-2-(1-methylethyl)phenol	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₄O₂	166.099379691
Thymol	3-hydroxy-4-(1-methylethyl)benzoic acid	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₂O₃	180.078644246
Thymol	2-(4-hydroxymethyl-2-hydroxyphenyl)propan-1-ol	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₄O₃	182.094294311
Thymol	2-(2-hydroxy-4-methylphenyl)propionic acid	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₂O₃	180.078644246

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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Showing entry for Thymol