이소티몰
카바크롤 · 아이소프로필-2-크레졸 · 이소티몰 · 아이소프로필-2-크레졸(ISOPROPYL-2-CRESOL) · 카르바크롤 · 5-이소프로필-2-메틸페놀 · o-Thymol · 5-ISOPROPYL-2-METHYLPHENOL
식별자 및 물리적 특성
| CAS No. | 499-75-2 |
|---|---|
| 분자식 | C10H14O |
| 평균 분자량 | 150.22 g/mol |
| 단동위원소 질량 | 150.10446507 g/mol |
| SMILES | Cc1ccc(C(C)C)cc1O |
| InChIKey | RECUKUPTGUEGMW-UHFFFAOYSA-N |
| PubChem CID | 10364 |
| ChEMBL | CHEMBL281202 |
| ChEBI | CHEBI:3440 |
| EC No. | 207-889-6 |
| DTXSID | DTXSID6042074 |
| 현지명 | 이소티몰 |
화학 및 물리적 성질
| XLogP | 3.1 |
|---|---|
| 극성 표면적 | 20.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 120 |
| LogP(분배 계수) | 3.49 |
| 냄새 | THYMOL ODORMEDICINAL SMOKE ODOR100.00%에서. 향신료 우디 장뇌 티몰 |
| 맛 | EXCELLENT SMOKE TASTE, @ 1-5 PPM |
| 밀도 | 0.976 @ 20 °C/4 °C0.974-0.9790.976 g/mL at 20 °C(lit.) |
| Color/Form | NEEDLESCOLORLESS OR YELLOWISH, THICK LIQUID |
| 용해도 | 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/L |
| 인화점 | 100 °C224 °F |
| 끓는 점 | 237-238 °C @ 760 MM HG237.70 °C. @ 760.00 mm Hg236-238 °C236-237 °C(lit.) |
| 녹는점 | 1 °C3.5 °C3-4 °C(lit.) |
| 굴절률 | 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 Description | Thick colorless liquid[Hawley] Clear, deep yellow liquid[MSDSonline]Colourless to pale yellow liquid, pungent, spicy odour |
| Kovats Retention Index | 12781275128012761289127312971272129812771279130413001294129912911294.31285129513151315.813171311130212932219222521832215221222142222219522092189218622232191 |
| 증기압 | 3.09-6.664Pa at 25℃ |
| FEMA | 2245 | CARVACROL |
| 저장 조건 | -20°C |
| pKa(산도 계수) | 10.38±0.10(Predicted) |
| 물리적 상태 | Liquid |
| 색상 | Colorless to Light orange to Yellow |
| 향취 유형 | 매운 |
| 생물학적 소스 | synthetic |
| 용해도 | 불용성 |
| Merck | 14,1872 |
| JECFA Number | 710 |
| BRN | 1860514 |
| 헨리 상수 | 1.5×100 mol/(m3Pa) at 25℃, Martins et al. (2017) |
| 안정성 | 안정적인. 타기 쉬운. 강염기, 강산화제와 호환되지 않습니다. |
| 주요 응용 | 청소용품화장품향료 및 향음식 및 음료개인 위생 관리 |
| 화장품 원료 기능 | 향수 |
| 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(분배 계수) | 3.33-3.49 |
| NIST | Phenol, 2-methyl-5-(1-methylethyl)-(499-75-2) |
| EPA | Isopropyl-o-cresol (499-75-2) |
화학적 성질
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.
안전 및 규제
| GHS 분류 | 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. |
|---|---|
| 규제 정보 | 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 |
| 유해성 요약 | 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 요건 | 172.515 |
용도
출처
Reported found in cumin seed, thyme, oregano, calamus, lovage, myrtle and lemon balm.
용도
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.
일반 설명
Produced and qualified by HWI pharma services GmbH.Exact content by quantitative NMR can be found on the certificate.
제조 및 합성 방법
제조 방법
From p-cymene by sulfonation and subsequent alkali fusion.