Thymol
A naturally occurring monoterpenoid phenol found in thyme and other aromatic plants. Thymol exhibits antibacterial and antifungal activity, primarily through disruption of microbial cell membranes and alteration of membrane permeability. It is used in antiseptic mouthwashes, oral hygiene products, topical formulations, and as a fragrance and flavoring ingredient. Its characteristic aromatic odor and antimicrobial properties also make it useful in pharmaceutical and cosmetic preparations
CAS Number: 89-83-8
Molecular Mass: 150.22 g/mol
Formula: C10H14O
Smiles: Cc1ccc(C(C)C)c(O)c1
Synonymes:
Thymol, THYMOL, 89-83-8, 2-Isopropyl-5-methylphenol, 5-Methyl-2-(1-methylethyl)phenol, Thyme camphor, 5-Methyl-2-isopropylphenol, 6-Isopropyl-m-cresol, 3-p-Cymenol, m-Thymol, p-Cymen-3-ol, 3-Hydroxy-p-cymene, Thymic acid, 6-Isopropyl-3-methylphenol, Phenol, 5-methyl-2-(1-methylethyl)-, Isopropyl cresol, Apiguard, 2-isopropyl-5-methyl-phenol, 3-Methyl-6-isopropylphenol, 5-Methyl-2-isopropyl-1-phenol, 1-Hydroxy-5-methyl-2-isopropylbenzene, 5-methyl-2-propan-2-ylphenol, 6-Isopropyl-p-cresol, 1-Methyl-3-hydroxy-4-isopropylbenzene, 2-Hydroxy-1-isopropyl-4-methylbenzene, Cymophenol, alpha-, FEMA No. 3066, 3-Hydroxy-1-methyl-4-isopropylbenzene, IPMP, THYMOLUM, DTXSID6034972, NSC-11215, NSC-47821, NSC-49142, 3J50XA376E, DTXCID4014972, CHEBI:27607, 2 Isopropyl 5 Methylphenol, Tellodont, Tellora, 2 Isopropyl 5 Methyl Phenol, Thergy, Eftab, Sotol, Valda, Influenza Care, Common Colds, Gppe mthwsh tab, Acne Vanish, Acute Bronchitis, Chronic Bronchitis, Acne Vanish Synergy, Common Colds Synergy, Influenza Care Synergy, RefChem:6309, Acute Bronchitis Synergy, Chronic Bronchitis Synergy, Benefect Natural Hand Sanitizer, Acne Vanish Synergy for treatment of Acnes, Cleanwell Natural Orange Vanilla Hand Sanitizer, Cleanwell Natural Original Hand Sanitizer Wipes, Cleanwell Natural Orange Vanilla Hand Sanitizing Wipes, 201-944-8, 5-methyl-2-(propan-2-yl)phenol, Phenol, 2-isopropyl-5-methyl-, p-Cymene, 3-hydroxy-, m-Cresol, 6-isopropyl-, Isopropyl-m-cresol, MFCD00002309, NSC 11215, CHEMBL29411, 5-methyl-2-(1-methylethyl)-phenol, NCGC00159373-02, NCGC00159373-04, Thymol (natural), 5-methyl-2-(methylethyl)phenol, WLN: QR C1 FY1&1, Caswell No. 856A, FEMA Number 3066, CAS-89-83-8, Thymol, 5-Methyl-2-(methylethyl)phenol, CCRIS 7299, HSDB 866, Thymol [JAN:NF], EINECS 201-944-8, EPA Pesticide Chemical Code 080402, Thymate, Thymol crystals, UNII-3J50XA376E, AI3-00708, Thymol, puriss., Thymol CRS, Thymol & propolis, Thymol (Standard), thymol crystal puriss, Thymol, FCC, FG, Thymol, research grade, THYMOLUM [HPUS], Thymol (JP18/NF), THYMOL [VANDF], THYMOL [FHFI], THYMOL [HSDB], THYMOL [FCC], THYMOL [JAN], THYMOL [USP-RS], THYMOL [WHO-DD], THYMOL [II], THYMOL [MI], THYMOL [MART.], EC 201-944-8, Thymol, analytical standard, 2-isopropyl-5-methyl-pheno, Thymol, >=98.5%, SCHEMBL22165, MLS001074692, BIDD:ER0658, THYMOL [EP MONOGRAPH], GTPL2499, orb1303414, orb3139466, SCHEMBL2287151, SCHEMBL4381918, SCHEMBL7953589, SCHEMBL29579824, HY-N6810R, 1e06, HMS2267P15, HMS5084P09, HY-N6810, MSK22552, NSC11215, NSC47821, NSC49142, Tox21_111613, Tox21_300358, BBL011604, BDBM50240432, EBC-12254, s5157, SBB060429, STK397445, phenol, 5-methyl-2-(1-methylethyl), AKOS000119786, Tox21_111613_1, CCG-266209, DB02513, FT47158, KS-5170, LMPR0102090029, MB00129, T3S0717, Thymol, SAJ first grade, >=98.0%, NCGC00159373-03, NCGC00159373-05, NCGC00254459-01, AC-34742, SMR000471893, DB-002030, CS-0008421, M0410, NS00006694, ST50586034, EN300-17999, C09908, D01039, SBI-0653324.0001, Thymol, primary pharmaceutical reference standard, AE-562/43461428, F227085, F996731, Q408883, SR-01000763796, SR-01000763796-2, BRD-K17458574-001-07-7, Thymol, Standard for quantitative NMR, TraceCERT(R), Z57127464, BENZENE,2-HYDROXY,1-ISOPROPYL,4-METHYL THYMOL, F0001-2201, Thymol, European Pharmacopoeia (EP) Reference Standard, Thymol, United States Pharmacopeia (USP) Reference Standard, Thymol, meets analytical specification of Ph. Eur., BP, NF, 99-101%, Thymol, Pharmaceutical Secondary Standard, Certified Reference Material, InChI=1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H, 2-Isopropyl-5-methylphenol, 5-Methyl-2-(1-methylethyl)phenol, 5-Methyl-2-isopropylphenol, IPMP, 6-Isopropyl-m-cresol, 6-Isopropyl-3-methylphenol
Bioactivity: Antiseptic; antimicrobial and antifungal agent; membrane-disrupting monoterpenoid phenol
Solubility in Different Solvents
| Solvent | Temperature [K] | Crystal form | Solubility [mg/mL] | Reference |
|---|---|---|---|---|
| 1-Butanol | 279.15 | - | 817.0 | [87] |
| 1-Butanol | 283.15 | - | 1062.1 | [87] |
| 1-Butanol | 288.25 | - | 1312.6 | [87] |
| 1-Butanol | 293.15 | - | 1632.3 | [87] |
| 1-Butanol | 298.15 | - | 1972.8 | [87] |
| 1-Butanol | 303.15 | - | 2578.0 | [87] |
| 1-Butanol | 308.15 | - | 3376.7 | [87] |
| 1-Butanol | 313.15 | - | 6085.9 | [87] |
| 1-Propanol | 279.15 | - | 1062.4 | [87] |
| 1-Propanol | 283.15 | - | 1459.4 | [87] |
| 1-Propanol | 288.25 | - | 1702.7 | [87] |
| 1-Propanol | 293.15 | - | 2049.9 | [87] |
| 1-Propanol | 298.15 | - | 2520.2 | [87] |
| 1-Propanol | 303.15 | - | 3787.8 | [87] |
| 1-Propanol | 308.15 | - | 4753.5 | [87] |
| 1-Propanol | 313.15 | - | 8219.8 | [87] |
| Acetonitrile | 279.15 | - | 3178.9 | [87] |
| Acetonitrile | 283.15 | - | 3482.8 | [87] |
| Acetonitrile | 288.25 | - | 4385.5 | [87] |
| Acetonitrile | 293.15 | - | 6176.2 | [87] |
| Acetonitrile | 298.15 | - | 8688.7 | [87] |
| Acetonitrile | 303.15 | - | 1.077 × 10⁴ | [87] |
| Acetonitrile | 308.15 | - | 1.387 × 10⁴ | [87] |
| Acetonitrile | 313.15 | - | 2.096 × 10⁴ | [87] |
| Ethanol | 279.15 | - | 2003.8 | [87] |
| Ethanol | 283.15 | - | 2330.5 | [87] |
| Ethanol | 288.25 | - | 2675.8 | [87] |
| Ethanol | 293.15 | - | 3242.3 | [87] |
| Ethanol | 298.15 | - | 4476.8 | [87] |
| Ethanol | 303.15 | - | 5662.3 | [87] |
| Ethanol | 308.15 | - | 7878.1 | [87] |
| Ethanol | 313.15 | - | 1.43 × 10⁴ | [87] |
| Isopropanol | 279.15 | - | 1163.7 | [87] |
| Isopropanol | 283.15 | - | 1499.7 | [87] |
| Isopropanol | 288.25 | - | 1762.9 | [87] |
| Isopropanol | 293.15 | - | 2437.2 | [87] |
| Isopropanol | 298.15 | - | 3061.5 | [87] |
| Isopropanol | 303.15 | - | 4198.1 | [87] |
| Isopropanol | 308.15 | - | 5968.7 | [87] |
| Isopropanol | 313.15 | - | 1.077 × 10⁴ | [87] |
| Methanol | 279.15 | - | 2948.2 | [87] |
| Methanol | 283.15 | - | 3365.1 | [87] |
| Methanol | 288.25 | - | 4093.2 | [87] |
| Methanol | 293.15 | - | 5305.7 | [87] |
| Methanol | 298.15 | - | 7511.8 | [87] |
| Methanol | 303.15 | - | 1.031 × 10⁴ | [87] |
| Methanol | 308.15 | - | 1.513 × 10⁴ | [87] |
| Methanol | 313.15 | - | 2.071 × 10⁴ | [87] |
| Water | 298.15 | - | 0.9812 | [88] |
| Water | 303.15 | - | 1.102 | [88] |
| Water | 308.15 | - | 1.208 | [88] |
| Water | 313.15 | - | 1.398 | [88] |
| Water | 318.15 | - | 1.561 | [88] |
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 228.5189 |
| PMI2 | 709.6758 |
| PMI3 | 825.4641 |
| NPR1 | 0.2768 |
| NPR2 | 0.8597 |
| RadiusOfGyration | 2.4229 |
| InertialShapeFactor | 0.0038 |
| Eccentricity | 0.9609 |
| Asphericity | 0.3866 |
| SpherocityIndex | 0.2807 |
| PBF | 0.5701 |