Carvacrol

HCID 10364CAS 499-75-2

Basic information

Standard SMILES
Cc1ccc(C(C)C)cc1O
InChIKey
RECUKUPTGUEGMW-UHFFFAOYSA-N
Molecular formula
C10H14O
Average molar mass
150.22 g/mol
Monoisotopic mass
150.10446507

Names & identifiers

Preferred name
Carvacrol
IUPAC
2-methyl-5-propan-2-ylphenol
English name
Carvacrol
Molecular formula
C10H14O
Molecular weight
150.22

Names & synonyms

CARVACROL5-Isopropyl-2-methylphenol499-75-2Isopropyl-o-cresolAntioxine2-p-Cymenol5-Isopropyl-o-cresol2-Hydroxy-p-cymenePhenol, 2-methyl-5-(1-methylethyl)-Karvakrolp-Cymen-2-ol2-Methyl-5-isopropylphenol
Show more names
o-ThymolISOTHYMOLCymenolFEMA 22452-hydroxy-p-cymen
2-methyl-5-propan-2-ylphenol3-Isopropyl-6-methylphenolp-Cymene, 2-hydroxy-1-Hydroxy-2-methyl-5-isopropylbenzeneFEMA No. 2245Phenol, 5-isopropyl-2-methyl-1-Methyl-2-hydroxy-4-isopropylbenzeneDENTOL

Database identifiers

CAS
499-75-2
PubChem CID
10364
DTXSID
DTXSID6042074
ChEMBL
CHEMBL281202
ChEBI
CHEBI:3440
UNII
9B1J4V995Q
EC Number
207-889-6
Nikkaji
J6.180H

Properties

Computed structural properties

XLogP
3.1
Topological polar surface area
20.2 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
1
Rotatable bonds
1
Heavy atoms
11

Experimental & physicochemical properties

LogP3.49
Odor · 2 items

THYMOL ODOR

MEDICINAL SMOKE ODOR

TasteEXCELLENT SMOKE TASTE, @ 1-5 PPM
Density · 2 items

0.976 @ 20 °C/4 °C

0.974-0.979

Color/Form · 2 items

NEEDLES

COLORLESS OR YELLOWISH, THICK LIQUID

Solubility · 4 items

SLIGHTLY SOL IN WATER; SOL IN ETHANOL, ETHER, ALKALIS; VERY SOLUBLE IN ACETONE

1.25 mg/mL at 25 °C

insoluble in water; miscible in oils

miscible (in ethanol)

Physicochemical properties

Melting point
3 · 3-4 °C(lit.)
Boiling point
236 · 236-237 °C(lit.)
Density
0.976 g/mL · 0.976 g/mL at 20 °C(lit.)
vapor pressure
3.09 · 3.09-6.664Pa at 25℃
FEMA
2245 · 2245 | CARVACROL
refractive index
20 · n20/D 1.522(lit.)

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 0.1% (2 of 1828) of reports.

Warning

H302 (99.8%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (90.4%): Causes skin irritation [Warning Skin corrosion/irritation];H317 (91.5%): May cause an allergic skin reaction [Warning Sensitization, Skin];H319 (90.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1828 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 2 of 1828 reports by companies.;There are 12 notifications provided by 1826 of 1828 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 5 items

Chemical: Phenol, 2-methyl-5-(1-methylethyl)-

Regulation (EC) No 1831/2003 (amended)

Phenol, 2-methyl-5-(1-methylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2-methyl-5-(1-methylethyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 26-11-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/23562

5-Isopropyl-2-methylphenol: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryEmergency treatment: Irritants; [HSDB] Causes severe irritation on rabbit skin; Causes somnolence and convulsions at lethal doses; [RTECS] Safe when used as a flavoring agent in food; [JECFA]
FDA Requirements · 2 items

172.515

121.1164; LIMITATIONS: SYNTHETIC FLAVOR.

Special Reports · 1 item

REVIEW WITH 42 REF ON CARVACROL INCL TOXICITY, IRRITATION, SENSITIZATION, METAB, PERCUTANEOUS ABSORPTION, PHARMACOLOGY, CYTOTOXICITY, CHEMOTHERAPY, & EFFECT ON ISOLATED TISSUES & ORGANELLES.[OPDYKE DL J; MONOGRAPH ON FRAGRANCE RAW MATERIALS. CARVACROL; FOOD COSMET TOXICOL 17(ISS SUPPL) 743 (1979)]

Hazard Classes and CategoriesAcute Tox. 4 (99.8%);Skin Irrit. 2 (90.4%);Skin Sens. 1 (91.5%);Eye Irrit. 2 (90.2%)

Toxicology

Adverse EffectsNeurotoxin - Other CNS neurotoxin
Toxicity Summary · 2 items

The CIR Expert panel concludes Sodium p-Chloro-m-Cresol, p-Chloro-m-Cresol, Chlorothymol, m-Cresol, o-Cresol, Isopropyl Cresols, Thymol, o-Cymen-5-ol, Cavacrol are safe at concentrations up to 0.5% in cosmetics; however, the available data are insufficient to support the safety of p-Cresol and Mixed Cresols for use in cosmetic products.

Safe for use in cosmetics, with qualifications

Natural Pollution Sources · 2 items

FOUND IN OIL OF ORIGANUM, THYME, MARJORAM, SUMMER SAVORY...

OCCURS IN BARK OIL OF THUJA ARTICULATA, CAMPHOR OIL, IN OILS OF MONARDA CITRIODORA & MONARDA FISTULOSA, IN SOME SPECIES OF SATUREJA, IN OIL OF VARIOUS SPECIES OF ORIGANUM, THYME, THYMBRA SPICATA L, IN SEED OIL OF PTYCHOTIS AJOWAN DC, & OTHERS.

Human Toxicity Excerpts · 2 items

TECHNICAL GRADE (1.0 & 0.1% IN ETHANOL) PRODUCED POS PATCH TESTS IN PT WITH ACUTE DERMATITIS OF FACE, BUT NO POS RESPONSES IN CONTROL SUBJECTS. TESTED @ 4% IN PETROLATUM, IT PRODUCED NO IRRITATION AFTER 48-HR.

CARVACROL SHOWED MODERATE CYTOTOXIC EFFECTS IN HELA CELLS.

Non-Human Toxicity Excerpts · 5 items

SOMEWHAT MORE TOXIC THAN THYMOL IN RATS & RABBITS.

EVALUATED FOR MUTAGENIC EFFECTS TO 5 STRAINS OF SALMONELLA TYPHIMURIUM EMPLOYING PROCEDURES DESCRIBED BY AMES, ISOTHYMOL HAD PRONOUNCED MUTAGENICITY.

CARVACROL APPLIED FULL STRENGTH TO INTACT OR ABRADED RABBIT SKIN FOR 24 HR UNDER OCCLUSION WAS SEVERELY IRRITATING.

WHEN MIXT OF 93% CARVACROL & 7% THYMOL IN ARACHIS OIL WAS ADMIN BY GASTRIC INTUBATION TO CFE STRAIN RATS IN SINGLE DOSE OF 1.5 MMOL/KG, SLIGHT INCR IN PRODUCTION OF LIVER BIPHENYL-4-HYDROXYLASE WAS NOTED.

CARVACROL SHOWED PAPAVERINE-LIKE ANTISPASMODIC ACTION ON ISOLATED SMALL INTESTINE OF MOUSE. ADDED TO BOVINE SEMINAL VESICLE MICROSOMES @ 4.1 UG/ML, IT INHIBITED THE IN VITRO FORMATION OF PROSTAGLANDIN E1 BY 50%.

Effects During Pregnancy and Lactation · 1 item

◉ Summary of Use during Lactation;Oregano (Origanum vulgare) leaves and oil contain carvacrol, thymol, eugenol and rosmarinic acid. Oregano has been used in medicinal doses for respiratory and gastrointestinal disorders and as an antimicrobial. Oregano oil has been advocated as a treatment for lactation-related Candida infection of the nipples; however, no clinical studies have confirmed the safety or efficacy of this use. Oregano has been used as a galactogogue in Türkiye. No data exist on the safety or efficacy of oregano in nursing mothers or infants. Oregano and oregano oil are "generally recognized as safe" (GRAS) as food ingredients by the U.S. Food and Drug Administration. Oregano is generally well tolerated, but gastrointestinal upset and allergic skin reactions have been reported rarely. Because of a lack of data, oregano in amounts higher than those found in foods as a flavoring should probably be avoided during breastfeeding.;Dietary supplements do not require extensive pre-marketing approval from the U.S. Food and Drug Administration. Manufacturers are responsible to ensure the safety, but do not need to prove the safety and effectiveness of dietary supplements before they are marketed. Dietary supplements may contain multiple ingredients, and differences are often found between labeled and actual ingredients or their amounts. A manufacturer may contract with an independent organization to verify the quality of a product or its ingredients, but that does not certify the safety or effectiveness of a product. Because of the above issues, clinical testing results on one product may not be applicable to other products. More detailed information about dietary supplements is available elsewhere on the LactMed Web site.;◉ Effects in Breastfed Infants;Relevant published information was not found as of the revision date.;◉ Effects on Lactation and Breastmilk;Relevant published information was not found as of the revision date.

Regulatory information

Regulatory Information · 5 items

Chemical: Phenol, 2-methyl-5-(1-methylethyl)-

Regulation (EC) No 1831/2003 (amended)

Phenol, 2-methyl-5-(1-methylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2-methyl-5-(1-methylethyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 26-11-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/23562

5-Isopropyl-2-methylphenol: Does not have an individual approval but may be used under an appropriate group standard

FDA Requirements · 2 items

172.515

121.1164; LIMITATIONS: SYNTHETIC FLAVOR.

Safety data

wgk
3
tsca
TSCA listed
rtecs
FI1225000
ridadr
UN 3265 8/PG 3
hs_code
29071990
Toxicity
LD orally in rabbits: 100 mg/kg (Kochmann)

Chemistry & industry

Pharmacology

Metabolism/Metabolites · 3 items

/WHEN FED TO RABBITS,/ THE SUBSTITUTED MONOPHENOLS, THYMOL & CARVACROL, WHICH OCCUR IN ESSENTIAL OILS OF PLANTS...ARE...CONJUGATED WITH GLUCURONIC ACID & SULFATE.

CARVACROL IS METABOLIZED BY CONJUGATION WITH GLUCURONIC ACID & SULFATE.

Carvacrol has known human metabolites that include (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-methyl-5-propan-2-ylphenoxy)oxane-2-carboxylic acid and (2-methyl-5-propan-2-ylphenyl) hydrogen sulfate.

Absorption, Distribution and Excretion · 2 items

CARVACROL APPEARS TO BE SLOWLY ABSORBED FROM INTESTINE IN RABBIT, SINCE 22 HR AFTER ADMIN OF 1.5 G, SOME 30% WAS STILL IN GASTRO-INTESTINAL TRACT, ABOUT 25% OF DOSE HAVING BEEN EXCRETED IN URINE.

CARVACROL APPLIED TO INTACT SHAVED ABDOMINAL SKIN OF MOUSE WAS NOT ABSORBED WITHIN 2 HR.

Cellular LocationsExtracellular;Membrane

Uses & manufacturing

Uses · 6 items

CIR ingredient: Carvacrol

Found in oil of origanum, thyme, marjoram, and summer savory; Used as a disinfectant, fungicide, and anthelmintic (nematodes); Also used in organic syntheses and in perfumes and flavorings; [Hawley] Origanum oil is about 60% carvacrol; [HSDB]

Using Disinfectants or Biocides [Category: Clean];Farming (Pesticides) [Category: Industry]

DISINFECTANT; IN ORGANIC SYNTHESES

MEDICATION: ANTIFUNGAL; ANTHELMINTIC AGENT

PERFUMES; FLAVORING

U.S. Production2023: 2,500 lb;2022: 2,500 lb;2021: 2,500 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesNot Known or Reasonably Ascertainable
Methods of Manufacturing · 2 items

FROM P-CYMENE BY SULFONATION & SUBSEQUENT ALKALI FUSION. HIXSON & MCKEE, CHEM ZENTR, II: 851, 1919; GIBBS & PHILLIPS, J IND ENG CHEM, 12: 145, 1920.

...BY CHLORINATION OF ALPHA-PINENE WITH TERT-BUTYL HYPOCHLORITE: RITTER, GINSBURG, J AM CHEM SOC 72, 2381 (1950); FROM 2-BROMO-P-CYMOL: STRUBELL, BAUMGARTEL, ARCH PHARM 291, 66 (1958).

Formulations/Preparations · 2 items

THE COMMERCIAL PRODUCT CONSISTS OF A MIXTURE OF ISOMERS DIFFERING BECAUSE OF THE POSITION OF THE ISOPROPYL RADICAL. THE TECHNICAL & PURE QUALITY ARE DIFFERENT BECAUSE OF THE ODOR CHARACTERISTICS.

THE MAIN CONSTITUENT/OF ORIGANUM OIL/IS CARVACROL (ca 60%)

Applications · 5 items

OccurrenceReported found in cumin seed, thyme, oregano, calamus, lovage, myrtle and lemon balm.

UsesReference Standard in the analysis of herbal medicinal products

UsesCarvacrol is a flavoring agent that is a colorless to pale yellow liquid. it has a spicy and pungent odor, resembling thymol. it is insoluble in water and soluble in alcohol and ether. it is a mixture of the isomeric carvacrols (isopropyl o-creols), and is obtained by chemical synthesis. it is also an ingredient of savory, a fragrant herb in nature.

UsesAs disinfectant; in organic syntheses.

General DescriptionProduced and qualified by HWI pharma services GmbH.Exact content by quantitative NMR can be found on the certificate.

Preparation methods · 2 items

PreparationIt can be obtained through treatment of the essential oil containing rich content of natural carvacrol followed by ether extraction or steam distillation to derive it. It can be derived by the sulfonation of thymol followed by alkali treatment.

PreparationFrom p-cymene by sulfonation and subsequent alkali fusion.

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
爱斯特(成都)生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
上海如吉生物科技发展有限公司+86-21-65211385-8001 36031160 · [email protected]

Additional notes

DefinitionChEBI: A phenol that is a natural monoterpene derivative of cymene. An inhibitor of bacterial growth, it is used as a food additive. Potent activator of the human ion channels transient receptor potential V3 (TRPV3) and A1 (TRPA1).

Related reactions

13 records

Linked notes

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