Thymol

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Thymol are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Thymol?

The molecule Thymol presents a molecular formula of C10H14O and its IUPAC name is 5-methyl-2-propan-2-ylphenol.

Thymol is a natural compound found in a variety of plants, including thyme, oregano, and mint. It is a colorless or white crystalline solid with a strong, pungent aroma, and it has a number of uses in industry and commerce..

Thymol is used as a raw material in the production of chemicals such as isopropyl alcohol and as a flavor and fragrance ingredient in a variety of products, including food, beverages, and personal care products. It is also used as a natural preservative to help extend the shelf life of certain products..

In addition to its industrial uses, thymol has also been studied for its potential medicinal properties. It has been shown to have antimicrobial and antioxidant activity, which means it can help kill microorganisms and protect cells from damage caused by harmful substances called free radicals. It has also been shown to have anti-inflammatory and analgesic effects, meaning it can reduce inflammation and pain..

Thymol is generally considered to be safe when used in the amounts found in food and personal care products. However, it is not recommended for use during pregnancy or while breastfeeding, as there is insufficient information available on its safety in these situations..

Summary

From all the above, this molecule is a natural compound found in a variety of plants and used in a range of industrial and commercial applications. It has also been shown to have a number of potential medicinal properties, although further research is needed to fully understand its mechanisms of action and safety profile..

3D structure

Cartesian coordinates

Geometry of Thymol in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Thymol MGSRCZKZVOBKFT-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Thymol

 

Molecule descriptors

 
IUPAC name5-methyl-2-propan-2-ylphenol
InChI codeInChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3
InChI KeyMGSRCZKZVOBKFT-UHFFFAOYSA-N
SMILESCc1ccc(C(C)C)c(O)c1

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • 1-Hydroxy-5-methyl-2-isopropylbenzene
  • 1-Methyl-3-hydroxy-4-isopropylbenzene
  • 1-methyl-3-hydroxy-4-isopropyl benzene
  • 1e06
  • 2-Hydroxy-1-isopropyl-4-methylbenzene
  • 2-Isopropyl-5-methylphenol
  • 2-isopropyl-5-methyl-phenol
  • 3-Hydroxy-1-methyl-4-isopropylbenzene
  • 3-Hydroxy-p-cymene
  • 3-Methyl-6-isopropylphenol
  • 3-p-Cymenol
  • 3J50XA376E
  • 5-Methyl-2-(1-methylethyl)phenol
  • 5-Methyl-2-isopropyl-1-phenol
  • 5-Methyl-2-isopropylphenol
  • 5-methyl-2-(1-methylethyl)-phenol
  • 5-methyl-2-(propan-2-yl)phenol
  • 5-methyl-2-propan-2-yl-phenol
  • 5-methyl-2-propan-2-ylphenol
  • 6-Isopropyl-3-methylphenol
  • 6-Isopropyl-m-cresol
  • 6-Isopropyl-p-cresol
  • 89-83-8
  • A845314
  • A861043
  • AC-34742
  • AE-562/43461428
  • AI3-00708
  • Apiguard
  • BBL011604
  • BDBM50240432
  • BENZENE,2-HYDROXY,1-ISOPROPYL,4-METHYL THYMOL
  • BIDD:ER0658
  • C09908
  • CCG-266209
  • CCRIS 7299
  • CS-0008421
  • Caswell No. 856A
  • Cymophenol, alpha-
  • D01039
  • DB-002030
  • DB02513
  • DSSTox_CID_14972
  • DSSTox_GSID_34972
  • DSSTox_RID_79231
  • EC 201-944-8
  • EPA Pesticide Chemical Code 080402
  • F0001-2201
  • FEMA No. 3066
  • FEMA Number 3066
  • FT-0612711
  • GTPL2499
  • HMS2267P15
  • HSDB 866
  • HY-N6810
  • Isopropyl cresol
  • KS-5170
  • LMPR0102090029
  • M0410
  • MB00129
  • MFCD00002309
  • MLS001074692
  • NCGC00159373-02
  • NCGC00159373-03
  • NCGC00159373-04
  • NCGC00159373-05
  • NCGC00254459-01
  • NSC 11215
  • NSC-11215
  • NSC-47821
  • NSC-49142
  • NSC11215
  • NSC47821
  • NSC49142
  • Phenol, 2-isopropyl-5-methyl-
  • Phenol, 5-methyl-2-(1-methylethyl)-
  • Q408883
  • SMR000471893
  • SR-01000763796
  • SR-01000763796-2
  • STK397445
  • THYMOL
  • THYMOLUM
  • Thymate
  • Thyme camphor
  • Thymic acid
  • Thymol
  • Thymol & propolis
  • Thymol (JP17/NF)
  • Thymol, FCC, FG
  • Thymol, Standard for quantitative NMR, TraceCERT(R)
  • Thymol, tested according to Ph.Eur.
  • Thymol,(S)
  • W-100357
  • WLN: QR C1 FY1&1
  • Z57127464
  • m-Cresol, 6-isopropyl-
  • m-Thymol
  • p-Cymen-3-ol
  • p-Cymene, 3-hydroxy-
  • s5157
  • thymol crystal puriss

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC967597
  • CAS-89-83-8
  • UNII-3J50XA376E
  • AKOS000119786
  • DTXSID6034972
  • CHEMBL29411
  • CHEBI:27607
  • Tox21_111613
  • Tox21_300358
  • Tox21_111613_1
  • EINECS 201-944-8
  • SCHEMBL22165

Physico-Chemical properties

IUPAC name5-methyl-2-propan-2-ylphenol
Molecular formulaC10H14O
Molecular weight150.218
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity48.01
LogP2.8
Topological polar surface area20.2

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.