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Home> Encyclopedia >Pharmaceutical>Pharmaceutical Intermediates>Organic Intermediate
Thymol structure
Thymol structure

Thymol

Iupac Name:5-methyl-2-propan-2-ylphenol
CAS No.: 89-83-8
Molecular Weight:150.21756
Modify Date.: 2022-10-31 05:26
Introduction: Thymol is an antimicrobial compound which can increase the efficacy of antibiotics involving drug resistant bacteria. It inhibits growth and lactate production as well as reduces cellular glucose uptake within the bacteria. View more+
1. Names and Identifiers
1.1 Name
Thymol
1.2 Synonyms

1-hydroxy-2-isopropyl-5-methylbenzene 1-methyl-4-isopropyl-3-hydroxybenzene 2-Hydroxy-1-isopropyl-4-methylbenzene 2-isopropyl-5-methyl-pheno 2-isopropyl-5-methylphenol 2-Isopropyl-5-methyl-phenol 2-Isopropyl-5-methylphenol (thymol) 3-Hydroxy-1-methyl-4-isopropylbenzene 3-hydroxy-4-isopropyl-1-methylbenzene 3-hydroxy-p-cymen 3-methyl-6-(2-propyl)-phenol 3-Methyl-6-isopropylphenol 3-methyl-6-isopropyl-phenol 3-p-Cymenol 5-methyl-2-(1-methylethyl)phenol 5-methyl-2-(propan-2-yl)phenol 5-Methyl-2-isopropylphenol 5-methyl-2-propan-2-ylphenol 6-Isopropyl-3-methylphenol 6-Isopropyl-m-cresol EINECS 201-944-8 Isopropyl cresol MFCD00005869 Phenol, 5-methyl-2-(1-methylethyl)- Thyme camphor Thymic acid

1.3 CAS No.
89-83-8
1.4 CID
6989
1.5 EINECS(EC#)
201-944-8
1.6 Molecular Formula
C10H14O (isomer)
1.7 Inchi
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3
1.8 InChkey
MGSRCZKZVOBKFT-UHFFFAOYSA-N
1.9 Canonical Smiles
CC1=CC(=C(C=C1)C(C)C)O
1.10 Isomers Smiles
CC1=CC(=C(C=C1)C(C)C)O
2. Properties
2.1 Density
0.965
2.1 Melting point
48-52℃
2.1 Boiling point
232℃
2.1 Refractive index
1.5227 (20 C)
2.1 Flash Point
102℃
2.1 Precise Quality
150.10400
2.1 PSA
20.23000
2.1 logP
2.82400
2.1 Solubility
ethanol: soluble50mg/mL
2.2 Appearance
white crystals or powder with a pungent odour
2.3 Storage
Thymol should be stored in well-closed, light-resistant containers,in a cool, dry, place. Thymol is affected by light.
2.4 Chemical Properties
white crystals or powder with a pungent odour
2.5 Color/Form
COLORLESS CRYSTALS, OFTEN LARGE, OR WHITE CRYSTALLINE POWDER
PLATES FROM ACETIC ACID OR ACETONE
2.6 Decomposition
When heated to decomposition it emits acrid smoke and irritating fumes.
2.7 Odor
Odor of thyme
2.8 Odor Threshold
86 to 790 ppb
2.9 PH
Solution in alcohol is neutral to litmus
2.10 pKa
10.59±0.10(Predicted)
2.11 Water Solubility
0.1 g/100 mL (20 oC)
2.12 Spectral Properties
INDICES OF REFRACTION: 1.5227 @ 20 DEG C/D; 1.5204 @ 25 DEG C/D
MAX ABSORPTION (CYCLOHEXANE): 276 NM (LOG E= 3.34), 282 NM (LOG E= 3.34)
Intense mass spectral peaks: 135 m/z (100%), 150 m/z (38%), 91 m/z (15%), 136 m/z (10%)
IR: 6256 (Coblentz Society Spectral Collection)
UV: 531 (Sadtler Research Laboratories Spectral Collection)
NMR: 270 (Varian Associates NMR Spectra Catalogue)
MASS: 891 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
2.13 Stability
Stable. Incompatible with strong oxidizing agents, organic materials, strong bases.
2.14 StorageTemp
2-8°C
3. Use and Manufacturing
3.1 Usage
Thymol is an antimicrobial compound which can increase the efficacy of antibiotics involving drug resistant bacteria. It inhibits growth and lactate production as well as reduces cellular glucose uptake within the bacteria.
4. Safety and Handling
4.1 Symbol
GHS05, GHS07, GHS09
4.1 Hazard Codes
C
4.1 Signal Word
Danger
4.1 Risk Statements
R22;R34;R51/53
4.1 Safety Statements
S26;S28;S36/37/39;S45;S61
4.1 Exposure Standards and Regulations
Thymol is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: 1) the quantity added to food does not exceed the amount reasonably required to accomplish its intended physical, nutritive, or other technical effect in food, and 2) when intended for use in or on food it is of appropriate food grade and is prepared and handled as a food ingredient.
Thymol for use as a preservative only is an indirect food additive for use as a component of adhesives.
4.2 Packing Group
III
4.2 Octanol/Water Partition Coefficient
Log Kow = 3.30
4.3 Other Preventative Measures
Protect body from contamination. No eating in work areas.
4.4 Hazard Class
8
4.4 Hazard Declaration
H302-H314-H411
4.4 Cleanup Methods
Collect with a brush onto a paper sheet. Place in an iron pan in hood. Burn the paper.
4.5 DisposalMethods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
(a) Stuff a package with paper or flammable materials. Burn in a furnace. (b) Dissolve in a combustible solvent. Burn in a furnace by spraying the solution.
4.6 RIDADR
UN 3261
4.6 FirePotential
Flammable
4.7 Safety Profile
Poison by ingestion andintravenous routes. Moderately toxic bysubcutaneous route. Experimentalreproductive effects. Mutation datareported. An allergen. Incompatible withacetanilide. When heated to decompositionit emits acrid smoke and irritating fumes. AnFDA over-the-counter drug used as anantibacterial and antifungal agent.
4.8 Caution Statement
P273-P280-P303 + P361 + P353-P304 + P340 + P310-P305 + P351 + P338-P391
4.8 Formulations/Preparations
/Present in/ Listerine Antiseptic
/Present in/ bensulfoid lotion
Technical, NF, reagent
4.9 Incompatibilities
Thymol is incompatible with iodine, alkalis, and oxidizing agents. Itliquefies, or forms soft masses, on trituration with acetanilide,antipyrine, camphor, monobromated camphor, chloral hydrate,menthol, phenol, or quinine sulfate. The antimicrobial activity ofthymol is reduced in the presence of proteins.
4.10 WGK Germany
2
4.10 RTECS
XP2275000
4.10 Reactivities and Incompatibilities
Acetanilide; antipyrine; camphor; monobromated camphor; cholorohydrate; menthol; quinine sulfate; salol, urethene, spirit nitrous ether.
4.11 Report

Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

4.12 Safety

Safety Information of Thymol (CAS No.89-83-8):
Hazard Codes:?CorrosiveC,DangerousN
Risk Statements: 22-34-51/53?
R22:Harmful if swallowed.?
R34:Causes burns.?
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
Safety Statements: 26-28-36/37/39-45-61-28?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S28:After contact with skin, wash immediately with plenty of soap-suds.?
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.?
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)?
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.?
S28:After contact with skin, wash immediately with plenty of soap-suds.
RIDADR: UN 3261 8/PG 3
WGK Germany: 2
RTECS: XP2275000
HazardClass: 8
PackingGroup: III
HS Code: 29071900
Hazardous Substances Data: 89-83-8(Hazardous Substances Data)

4.13 Specification

? ?Thymol (CAS No.89-83-8), it also can be called 2-Isopropyl-5-methyl phenol ; 5-Methyl-2-(1-methylethyl)phenol ; 1-Hydroxy-5-methyl-2-isopropylbenzene ; 1-Methyl-3-hydroxy-4-isopropylbenzene ; 2-Hydroxy-1-isopropyl-4-methylbenzene ; 3-Hydroxy-1-methyl-4-isopropylbenzene ; 3-Hydroxy-p-cymene ; 3-Methyl-6-isopropylphenol ; 3-p-cymenol . It is white crystals or powder with a pungent odour. It is the active antiseptic ingredient in the toothpaste Euthymol.

4.14 Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LDLo oral 250mg/kg (250mg/kg) ? "Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 5, Pg. 172, 1959.
dog LDLo intravenous 150mg/kg (150mg/kg) LUNGS, THORAX, OR RESPIRATION: DYSPNEA Therapie. Vol. 3, Pg. 109, 1948.
frog LDLo subcutaneous 150mg/kg (150mg/kg) ? "Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 5, Pg. 172, 1959.
guinea pig LD50 oral 880mg/kg (880mg/kg) BEHAVIORAL: TREMOR

GASTROINTESTINAL: GASTRITIS

BEHAVIORAL: COMA
Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.
guinea pig LDLo intraperitoneal 300mg/kg (300mg/kg) ? "Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 5, Pg. 172, 1959.
guinea pig LDLo subcutaneous 1100mg/kg (1100mg/kg) ? "Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 5, Pg. 172, 1959.
mouse LD50 intraperitoneal 110mg/kg (110mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: ATAXIA
Quarterly Journal of Crude Drug Research. Vol. 19, Pg. 1, 1981.
mouse LD50 intravenous 100mg/kg (100mg/kg) BEHAVIORAL: SLEEP Journal of Medicinal Chemistry. Vol. 23, Pg. 1350, 1980.
mouse LD50 oral 640mg/kg (640mg/kg) PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
Osaka Shiritsu Daigaku Igaku Zasshi. Journal of the Osaka City Medical Center. Vol. 5, Pg. 111, 1956.
mouse LD50 subcutaneous 243mg/kg (243mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

SKIN AND APPENDAGES (SKIN): HAIR: OTHER
Osaka Shiritsu Daigaku Igaku Zasshi. Journal of the Osaka City Medical Center. Vol. 5, Pg. 111, 1956.
rabbit LDLo intravenous 60mg/kg (60mg/kg) ? "Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 5, Pg. 172, 1959.
rabbit LDLo oral 750mg/kg (750mg/kg) ? Journal of Pharmacology and Experimental Therapeutics. Vol. 17, Pg. 261, 1921.
rat LD50 oral 980mg/kg (980mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: ATAXIA

BEHAVIORAL: COMA
Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.
rat LDLo subcutaneous 1600mg/kg (1600mg/kg) ? "Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 5, Pg. 172, 1959.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin corrosion, Category 1B

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H314 Causes severe skin burns and eye damage

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P363 Wash contaminated clothing before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P391 Collect spillage.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

8. Other Information
8.0 Merck
14,9399
8.1 BRN
1907135
8.2 毒性
GRAS(FEMA)。
8.3 Chemical Properties
white crystals or powder with a pungent odour
8.4 Chemical Properties
Thymol occurs as colorless or often large translucent crystals, or as a white crystalline powder with a herbal odor (aromatic and thymelike) and a pungent caustic taste.
8.5 Chemical Properties
Thymol is the main constituent of thyme and some origanum oils; it also occurs in many other essential oils. It forms colorless crystals (mp 51.5°C) with a spicy, herbal, slightly medicinal odor reminiscent of thyme. Thymol is prepared on a technical scale in a continuous high-temperature, high-pressure, liquid-phase, ortho-alkylation process, fromm-cresol and propylene, in the presence of activated aluminumoxide hydrate.
The crude thymol mixture, consisting of approximately 60% thymol, unreacted m-cresol (about 25%), and other (iso)propyl-substituted products, is separated by fractional distillation. Most of the by-products are recycled.
Thymol is used as a dry top note in lavender compositions, in men’s fragrances, and as a disinfectant in oral care products. It is also important as a startingmaterial for the production of racemic menthol.
Anethole is used in large quantities in the alcoholic beverage industry and in oral hygiene products. Some crude anethole is converted into anisaldehyde.
8.6 Chemical Properties
Thymol has a characteristic herbaceous, warm and aromatic odor with a sweet, medicinal, spicy flavor
8.7 Occurrence
Reported in the essential oils of Monarda punctata, Satureia thymera, Origanum floribundum, Ocimum viride, Ocimum gratissimum and particularly in thyme (Thymus vulgaris L., T. capitatus, T. serpillum L.), where it is contained up to 50%. Also reported found in citrus peel oils, orange and tangerine juice, bilberry, cranberry, blueberry, papaya, blackberry, celery seed, chive, clove bud, cumin seed, ginger, peppermint oil, corn mint oil, Scotch spearmint oil, nutmeg, parsley, thyme, Gruyere cheese, parmesan cheese, romano cheese, white wine, black tea, plum, sweet and wild marjoram, fenugreek, mango, cardamom, dill herb and seed, licorice, lovage leaf, buckwheat, sweet corn, elder flower, cherimoya, rosemary, lemon balm, Spanish sage, anise hyssop, sweet grass oil, eucalyptus oil and mastic gum oil.
8.8 Uses
Thymol is an antimicrobial compound which can increase the efficacy of antibiotics involving drug resistant bacteria. It inhibits growth and lactate production as well as reduces cellular glucose upta ke within the bacteria.
8.9 Production Methods
Thymol is obtained from the volatile oil of thyme (Thymus vulgaris Linne′ (Fam. Labiatae)) by fractional distillation followed by extraction and recrystallization. Thyme oil yields about 20–30% thymol. Thymol may also be produced synthetically from pcymene, menthone, or piperitone, or by the interaction of m-cresol with isopropyl chloride.
8.10 Definition
thymol: A pungent-smelling colourless crystalline compound, C10H14O;m.p. 51°C. It occurs in various essentialoils, particularly oil of thyme,and can be made by using iron(III)chloride to oxidize piperitone (itselfextracted from eucalyptus oil). Itsantiseptic properties are exploited ingargles and mouthwashes.
8.11 Aroma threshold values
Detection: 86 to 790 ppb
8.12 Taste threshold values
Phenolic, medicinal, woody and spicy
8.13 General Description
Thymol is a monoterpene phenol derivative. It is a key volatile aroma constituent of the essential oil of plants such as thyme, basil, and oregano. It has strong antioxidant, antibacterial, anticarcinogenesis, anti-inflammatory, and antiseptic properties.
8.14 Usage
Thymol is used as a preservative in halothane. It acts as an anesthetic, antiseptic in mouth wash, stabilizer in pharmaceutical preparations. It inhibits the growth and lactate production as well as reduces the uptake of cellular glucose within the bacteria. It is an active ingredient in toothpastes like euthymol. It is involved to control varroa mites and prevent fermentation and the growth of mold in bee colonies.
9. Computational chemical data
  • Molecular Weight: 150.21756g/mol
  • Molecular Formula: C10H14O
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 150.104465066
  • Monoisotopic Mass: 150.104465066
  • Complexity: 120
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 20.2
  • Heavy Atom Count: 11
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwPAOwAABAAAIAACAAAIAABAAAAAAAAAAAA==
10. Question & Answer
  • This is my second graders in highschool project of science report. I try to a make natural hand sanitizer using thymol from oregano leaves as the antiseptic ingredient instead of alcohol. I want to extract using a maceration method. What solvent should I use? How to separate thymol from the solvent...
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