ContaminantDB: THYMOL

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:28:59 UTC

Update Date

2016-11-09 01:13:39 UTC

Accession Number

CHEM007677

Identification

Common Name

THYMOL

Class

Small Molecule

Description

A phenol that is a natural monoterpene derivative of cymene.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Urine
HPV EPA Chemicals
My Exposome Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Hydroxy-5-methyl-2-isopropylbenzene	ChEBI
2-Isopropyl-5-methylphenol	ChEBI
3-p-Cymenol	ChEBI
5-METHYL-2-(1-methylethyl)phenol	ChEBI
5-Methyl-2-isopropylphenol	ChEBI
6-Isopropyl-3-methylphenol	ChEBI
6-Isopropyl-m-cresol	ChEBI
1-Methyl-3-hydroxy-4-isopropylbenzene	HMDB
2-Hydroxy-1-isopropyl-4-methylbenzene	HMDB
3-Hydroxy-1-methyl-4-isopropylbenzene	HMDB
3-Hydroxy-P-cymene	HMDB
3-Methyl-6-isopropylphenol	HMDB
5-Methyl-2-isopropyl-1-phenol	HMDB
6-Isopropyl-P-cresol	HMDB
Isopropyl cresol	HMDB
Isopropyl-m-cresol	HMDB
m-Thymol	HMDB
P-Cymen-3-ol	HMDB
Thymate	HMDB
Thyme camphor	HMDB
Thymic acid	HMDB
Thymol crystal puriss	HMDB
Thymol swarm brand	MeSH, HMDB
Apiguard	MeSH, HMDB
Swarm brand OF thymol	MeSH, HMDB

Chemical Formula

C₁₀H₁₄O

Average Molecular Mass

150.221 g/mol

Monoisotopic Mass

150.104 g/mol

CAS Registry Number

89-83-8

IUPAC Name

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

Traditional Name

thymol

SMILES

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

InChI Identifier

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

InChI Key

MGSRCZKZVOBKFT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
Cumene
Phenylpropane
M-cresol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Toluene
Benzenoid
Monocyclic benzene moiety
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:27607 )
monoterpenoid (CHEBI:27607 )
Menthane monoterpenoids (C09908 )
Cyclic monoterpenes (C09908 )
Menthane monoterpenoids (LMPR0102090029 )

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	0.64 g/L	ALOGPS
logP	3.16	ALOGPS
logP	3.43	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	10.59	ChemAxon
pKa (Strongest Basic)	-5.2	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	47.27 m³·mol⁻¹	ChemAxon
Polarizability	17.84 Å³	ChemAxon
Number of Rings	1	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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-0900000000-333dc57384e65e3b4cfa	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-1900000000-3679938a5ea114a30e48	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-3900000000-8ce5865e48dad7250d5e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-0109030000-5562c203cb318f30321b	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0a4i-2492200000-85342d698be72263a95f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-0900000000-333dc57384e65e3b4cfa	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-1900000000-3679938a5ea114a30e48	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-3900000000-8ce5865e48dad7250d5e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-0109030000-5562c203cb318f30321b	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0a4i-2492200000-85342d698be72263a95f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f79-3900000000-e309fdc1ab0cd926b420	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0ab9-9880000000-3a69bebdbca0f95e862a	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
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-01p9-9700000000-e1a28495617d7b014e5c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-014i-9300000000-baeee6cdcafaadeebdec	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-015c-9100000000-e1efa41eaf818832448a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (SHIMADZU LKB-9000B) , Positive	splash10-000i-0900000000-333dc57384e65e3b4cfa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6L) , Positive	splash10-000i-1900000000-3679938a5ea114a30e48	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-000i-3900000000-f72f603d97f0f7081b8d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-QFT 10V, negative	splash10-0002-0900000000-d3ae016121d86e17ddb4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-QFT 13V, negative	splash10-0002-1900000000-3e340243a54a9e3f0da4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-QFT 19V, negative	splash10-00dm-8900000000-82e846f2a3546e27414c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 6V, negative	splash10-0002-0900000000-844f0c545c66f6c63993	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 10V, negative	splash10-0a4i-0900000000-d30a5d305446b3540d85	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-001i-2900000000-4e6c9c70215576f53b60	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-001i-2900000000-eeb06bc7587fcef0ba86	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-a8236f8b0194b3d08844	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-be4566e335ee9b00c724	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-fde7d3d2a42203ba2b95	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-92d1da1fba9df31389ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-32e3f430e6dfc819272b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-2900000000-19305d290c7303afc3f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pw9-7900000000-b0fcecf9ea71d3528408	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-1b21dedfdc78e416ea8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-43b3e1a99ba193849bf4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0532-3900000000-a152936b0bcf0d320092	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-9800000000-947167dd66d5b6947416	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9600000000-df6822dada158a51482c	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-000i-4900000000-73edaa628c1f5f2e1bd9	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