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
名称をさらに表示
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
- 形式電荷
- 0
- 複雑度
- 120
実験および物理化学的性質
Odor
THYMOL ODOR
MEDICINAL SMOKE ODOR
Density
0.976 @ 20 °C/4 °C
0.974-0.979
Color/Form
NEEDLES
COLORLESS OR YELLOWISH, THICK LIQUID
Solubility
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)
Boiling Point
237-238 °C @ 760 MM HG
237.70 °C. @ 760.00 mm Hg
236-238 °C
Melting Point
1 °C
3.5 °C
Refractive Index
INDEX OF REFRACTION: 1.5230 @ 20 °C/D; MAX ABSORPTION (ALCOHOL): 277.5 NM (LOG E= 3.26); SADTLER REFERENCE NUMBER: 2470 (IR, PRISM)
1.521-1.528
Physical Description
Thick colorless liquid; [Hawley] Clear, deep yellow liquid; [MSDSonline]
Liquid
Colourless to pale yellow liquid, pungent, spicy odour
Kovats Retention Index
1278;1275;1280;1276;1275;1289;1273;1278;1297;1275;1272;1275;1275;1298;1277;1279;1275;1278;1278;1272
1304;1300;1294;1299;1291;1299;1300;1294.3;1285;1295;1300;1315;1315.8;1317;1311;1299;1302;1299;1304;1293
2219;2225;2183;2215;2212;2214;2222;2195;2183;2219;2215;2209;2189;2186;2223;2219;2219;2191;2191;2219
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.)
- 闪点
- 224 °F · 224 °F
- 貯蔵温度
- -20 °C · -20°C
- 溶解性
- 1.25 g/リットル · 1.25g/リットル
- 酸解離定数(Pka)
- 10.38 · 10.38±0.10(Predicted)
- 外見
- Liquid
- 色
- Colorless to Light orange to Yellow
- 臭い (Odor)
- 100 %で。スパイス · 100.00%で。スパイス ウッディ カンファー チモール
- においのタイプ
- 辛い
- 由来生物
- synthetic
- 水溶解度
- 不溶性
- Merck
- 14 · 14,1872
- JECFA Number
- 710 · 710
- BRN
- 1860514 · 1860514
- Henry's Law Constant
- 1.5 · 1.5×100 mol/(m3Pa) at 25℃, Martins et al. (2017)
- 安定性
- 安定。可燃性。強塩基、強酸化剤とは相容れない。
- 主な用途
- 洗浄剤化粧品フレーバーそして香料食品および飲料パーソナルケア
- 化粧品成分の機能
- 香料
- InChI
- 1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3
- InChIKey
- RECUKUPTGUEGMW-UHFFFAOYSA-N
- SMILES
- CC(C)c1ccc(C)c(O)c1
- LogP
- 3.33 · 3.33-3.49
- CAS データベース
- 499 · 499-75-2(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · Phenol, 2-methyl-5-(1-methylethyl)-(499-75-2)
- EPAの化学物質情報
- Isopropyl-o-cresol (499-75-2)
化学的性質
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
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
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
172.515
121.1164; LIMITATIONS: SYNTHETIC FLAVOR.
Special Reports
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)]
毒性情報
Toxicity Summary
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
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
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
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
◉ 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
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
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
- risk_code
- 22-34
- 化審法
- (4)-57
- 消防法
- 危-4-3-III
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- packing_group
- III
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 2Eye Dam. 1Skin Corr. 1B
- ストレージクラス
- 8A - Combustible corrosive hazardous materials
- 有毒物質データの
- 499-75-2(Hazardous Substances Data)
化学と産業
薬理情報
Metabolism/Metabolites
/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
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.
用途と製造
Uses
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
Methods of Manufacturing
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
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%)
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Not Known or Reasonably Ascertainable
Phenol, 2-methyl-5-(1-methylethyl)-: ACTIVE
FLAVORS USEFUL IN: SMOKE FLAVORS, SPICE, MEAT FLAVORS.
REPORTED USES: /IN/ NON-ALCOHOLIC BEVERAGES 26 PPM; ICE CREAM, ICES, ETC 34 PPM; CANDY 92 PPM; BAKED GOODS 120 PPM; CONDIMENTS 37 PPM.
FEMA NUMBER 2245
応用分野
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.
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
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
関連ノート
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