Carvacrol

HCID 10364CAS 499-75-2

基本情報

標準SMILES
Cc1ccc(C(C)C)cc1O
InChIKey
RECUKUPTGUEGMW-UHFFFAOYSA-N
分子式
C10H14O
平均分子量
150.22 g/mol
単同位体質量
150.10446507

名称と識別子

優先名称
Carvacrol
IUPAC
2-methyl-5-propan-2-ylphenol
現地名
カルバクロール
英語名
Carvacrol
分子式
C10H14O
分子量
150.22

名称と別名

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
名称をさらに表示
カルバクロール2-メチル-5-イソプロピルフェノールアンチオキシン2-p-シメノール5-イソプロピル-2-メチルフェノール3-イソプロピル-6-メチルフェノール5-イソプロピル-o-クレゾールイソチモール6-メチル-3-(1-メチルエチル)フェノール2-ヒドロキシ-p-シメン2-メチル-5-(1-メチルエチル)フェノール2-メチル-5-(プロパン-2-イル)フェノールカルバクロール(イソチモール)ピオゾールイソプロピル-o-クレゾール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

データベース識別子

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

物性

構造計算による物性

XLogP
3.1
極性表面積
20.2 Ų
水素結合供与体数
1
水素結合受容体数
1
回転可能結合数
1
重原子数
11

実験および物理化学的性質

LogP3.49
Odor · 2 件

THYMOL ODOR

MEDICINAL SMOKE ODOR

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

0.976 @ 20 °C/4 °C

0.974-0.979

Color/Form · 2 件

NEEDLES

COLORLESS OR YELLOWISH, THICK LIQUID

Solubility · 4 件

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)

物理化学的性質

融点
3 · 3-4 °C(lit.)
沸点
236 · 236-237 °C(lit.)
比重(密度)
0.976 g/mL · 0.976 g/mL at 20 °C(lit.)
蒸気圧
3.09 · 3.09-6.664Pa at 25℃
FEMA
2245 · 2245 | CARVACROL
屈折率
20 · n20/D 1.522(lit.)
化学的性質 · 2 件

化学的特性カルバクロールは強力な抗菌性を持つフェノール類の一種でその化学式はC10H14Oですこの化合物はオレガノタイムペパーミントマウンテンサボリーなどの植物に自然に存在しこれらの植物が持つ独特の香りの主要成分の一つですカルバクロールは食品添加物防腐剤そして医薬品としての利用が広がっていますまた自然界に存在する抗菌性化合物としてその効果と利用可能性について多くの研究がなされています

化学的特性Carvacrol has a characteristic pungent, warm odor. The commercial product consists of a mixture of isomers differing because of the position of the isopropyl radical. The odor characteristics differ between the technical (lower grade) and pure (higher grade) commercial products.

安全と法規制

GHS分類

GHS Classification · 6 件

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.

危険有害性情報

Regulatory Information · 5 件

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 件

172.515

121.1164; LIMITATIONS: SYNTHETIC FLAVOR.

Special Reports · 1 件

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%)

毒性情報

Adverse EffectsNeurotoxin - Other CNS neurotoxin
Toxicity Summary · 2 件

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 件

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 件

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 件

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 件

◉ 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.

法規制情報

Regulatory Information · 5 件

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 件

172.515

121.1164; LIMITATIONS: SYNTHETIC FLAVOR.

安全データ

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

化学と産業

薬理情報

Metabolism/Metabolites · 3 件

/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 件

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

用途と製造

Uses · 6 件

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 件

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 件

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%)

応用分野 · 5 件

解説カルバクロールは,精油成分の一つ.オリガヌム油やしょうのう油などに含まれ,広く植物界に存在する.フェノール様の特臭を有する液体。空気または日光により着色する.融点0.5~1 ℃,沸点237 ℃.d20 0.976.n20D 1.5205~1.5240.フェノール様の臭気があり,水に不溶,エタノールやエーテルなどに可溶.せっけんの香料,香料として使われる食品添加物, 薬用化粧品の製造などに用いられる.森北出版「化学辞典(第2版)

用途強力な防腐剤、殺菌剤として医薬またはロコウ剤の製造その他に広く用いられる。

天然物の起源Reported found in cumin seed, thyme, oregano, calamus, lovage, myrtle and lemon balm.

使用Carvacrol 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.

一般的な説明Produced and qualified by HWI pharma services GmbH.Exact content by quantitative NMR can be found on the certificate.

調製方法

製造方法From p-cymene by sulfonation and subsequent alkali fusion.

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補足説明

定義ChEBI: 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).

関連反応

13 件

関連ノート

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