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化工社化工社 化学情報印刷レポート · 研究参考用
HCID 10364作成日：2026年10月27日

カルバクロール

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

https://huagongshe.com/ja/chemical/10364

カルバクロール の分子構造式

識別子と物理属性

CAS No.499-75-2
分子式C10H14O
平均分子量150.22 g/mol
単同位体質量150.10446507 g/mol
SMILESCc1ccc(C(C)C)cc1O
InChIKeyRECUKUPTGUEGMW-UHFFFAOYSA-N
PubChem CID10364
ChEMBLCHEMBL281202
ChEBICHEBI:3440
EC No.207-889-6
DTXSIDDTXSID6042074
現地名カルバクロール

化学・物理的性質

XLogP3.1
極性表面積20.2
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
LogP（分配係数）3.49
臭いTHYMOL ODORMEDICINAL SMOKE ODOR100.00%で。スパイス ウッディ カンファー チモール
味EXCELLENT SMOKE TASTE, @ 1-5 PPM
密度0.976 @ 20 °C/4 °C0.974-0.9790.976 g/mL at 20 °C(lit.)
Color/FormNEEDLESCOLORLESS OR YELLOWISH, THICK LIQUID
溶解度SLIGHTLY SOL IN WATERSOL IN ETHANOL, ETHER, ALKALISVERY SOLUBLE IN ACETONE1.25 mg/mL at 25 °Cinsoluble in watermiscible in oilsmiscible (in ethanol)1.25g/リットル不溶性
引火点100 °C224 °F
沸点237-238 °C @ 760 MM HG237.70 °C. @ 760.00 mm Hg236-238 °C236-237 °C(lit.)
融点1 °C3.5 °C3-4 °C(lit.)
屈折率INDEX OF REFRACTION: 1.5230 @ 20 °C/DMAX ABSORPTION (ALCOHOL): 277.5 NM (LOG E= 3.26)SADTLER REFERENCE NUMBER: 2470 (IR, PRISM)1.521-1.528n20/D 1.522(lit.)
Physical DescriptionThick colorless liquid[Hawley] Clear, deep yellow liquid[MSDSonline]Colourless to pale yellow liquid, pungent, spicy odour
Kovats Retention Index12781275128012761289127312971272129812771279130413001294129912911294.31285129513151315.813171311130212932219222521832215221222142222219522092189218622232191
蒸気圧3.09-6.664Pa at 25℃
FEMA2245 | CARVACROL
貯蔵条件-20°C
pKa（酸解離定数）10.38±0.10(Predicted)
外観・状態Liquid
色Colorless to Light orange to Yellow
においのタイプ辛い
由来生物synthetic
Merck14,1872
JECFA Number710
BRN1860514
ヘンリー定数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
InChI1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3
InChIKeyRECUKUPTGUEGMW-UHFFFAOYSA-N
SMILESCC(C)c1ccc(C)c(O)c1
LogP（分配係数）3.33-3.49
CAS データベース499-75-2(CAS DataBase Reference)
NISTの化学物質情報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.

安全性と法規制

GHS 分類This chemical does not meet GHS hazard criteria for 0.1% (2 of 1828) of reports.WarningH302 (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.
規制情報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/235625-Isopropyl-2-methylphenol: Does not have an individual approval but may be used under an appropriate group standard
有害性の概要Emergency treatment: Irritants[HSDB] Causes severe irritation on rabbit skinCauses somnolence and convulsions at lethal doses[RTECS] Safe when used as a flavoring agent in food[JECFA]
FDA 要件172.515

用途

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.

製法・合成法

製造方法

From p-cymene by sulfonation and subsequent alkali fusion.

121.1164
LIMITATIONS: SYNTHETIC FLAVOR.
Special ReportsREVIEW WITH 42 REF ON CARVACROL INCL TOXICITY, IRRITATION, SENSITIZATION, METAB, PERCUTANEOUS ABSORPTION, PHARMACOLOGY, CYTOTOXICITY, CHEMOTHERAPY, & EFFECT ON ISOLATED TISSUES & ORGANELLES.[OPDYKE DL JMONOGRAPH ON FRAGRANCE RAW MATERIALS. CARVACROLFOOD 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%)
有害作用Neurotoxin - Other CNS neurotoxin
毒性の概要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 cosmeticshowever, 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 SourcesFOUND 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 ExcerptsTECHNICAL 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 ExcerptsSOMEWHAT 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 LactationOregano (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 nippleshowever, 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 InfantsRelevant published information was not found as of the revision date.◉ Effects on Lactation and Breastmilk
水環境危害等級（WGK）3
TSCA 収載状態TSCA listed
RTECS 番号FI1225000
輸送番号（UN）UN 3265 8/PG 3
毒性LD orally in rabbits: 100 mg/kg (Kochmann)
税関コード29071990
危険文句（R）22-34
化審法(4)-57
消防法危-4-3-III
危険表示C
安全措置（S）26-36/37/39-45
危険等級8Acute Tox. 4 OralAquatic Chronic 2Eye Dam. 1Skin Corr. 1B
包装等級III
貯蔵分類8A - Combustible corrosive hazardous materials
有害物質データ499-75-2(Hazardous Substances Data)