2-메틸-1-페닐-2-프로판올
2-메틸-1-페닐-2-프로판올 · DIMETHYL BENZYL CARBINOL · DMBC · Darocur 1173 · 2-Methyl-1-phenylpropan-2-ol · 1-PHENYL-2-METHYL-2-PROPANOL · FEMA 2393 · BENZYLDIMETHYLCARBINOL
식별자 및 물리적 특성
| CAS No. | 100-86-7 |
|---|---|
| 분자식 | C10H14O |
| 평균 분자량 | 150.22 g/mol |
| 단동위원소 질량 | 150.10446507 g/mol |
| SMILES | CC(C)(O)Cc1ccccc1 |
| InChIKey | RIWRBSMFKVOJMN-UHFFFAOYSA-N |
| PubChem CID | 7531 |
| ChEMBL | CHEMBL3183743 |
| ChEBI | CHEBI:195903 |
| EC No. | 202-896-0 |
| DTXSID | DTXSID1047601 |
| 현지명 | 2-메틸-1-페닐-2-프로판올 |
화학 및 물리적 성질
| XLogP | 2.2 |
|---|---|
| 극성 표면적 | 20.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 112 |
| 밀도 | 0.972-0.9770.974 g/mL at 25 °C(lit.) |
| 용해도 | Soluble in mineral oil, most fixed oils and propylene glycolinsoluble in waterSoluble (in ethanol)클로로포름(난용성), DMSO(난용성,가열) |
| 끓는 점 | 214-216 °C94-96 °C10 mm Hg(lit.) |
| 녹는점 | 24 °C23-25 °C(lit.) |
| 굴절률 | 1.514-1.517 (as supercooled liquid)n20/D 1.514(lit.) |
| Physical Description | Colorless liquid or meltmp = 23-25 deg C[Alfa Aesar MSDS]SolidColourless to pale yellow viscous liquid or white crystalline solidWarm, herbaceous, floral aroma |
| Kovats Retention Index | 1124.61126.71140.91751.41753.91781 |
| 증기압 | 1hPa at 25℃ |
| FEMA | 2393 | ALPHA,ALPHA-DIMETHYLPHENETHYL ALCOHOL |
| 인화점 | 178 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| pKa(산도 계수) | 15.31±0.29(Predicted) |
| 물리적 상태 | 기름 |
| 색상 | 무색 |
| 냄새 | 100.00%에서. 깨끗한 꽃무늬 녹색 장미 껍질 기름진 대황 |
| 향취 유형 | 꽃향기 |
| 용해도 | 물에 약간 용해됩니다. |
| JECFA Number | 1653 |
| BRN | 1855608 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C10H14O/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3 |
| InChIKey | RIWRBSMFKVOJMN-UHFFFAOYSA-N |
| SMILES | CC(C)(O)Cc1ccccc1 |
| LogP(분배 계수) | 1.87 at 25℃ |
| NIST | Benzeneethanol, «alpha»,«alpha»-dimethyl-(100-86-7) |
| EPA | .alpha.,.alpha.-Dimethylbenzeneethanol (100-86-7) |
화학적 성질
2-Methyl-1-phenyl-2-propanol has not yet been found in nature. The alcohol has a floral, herbaceous odor, reminiscent of lilac, and is prepared by a Grignard reaction of benzylmagnesium chloride and acetone. It is used in perfumery for various flower notes (e.g., lilac, hyacinth, mimosa). The alcohol is stable to alkali and is thus suited for soap perfumes. It is used to prepare a number of esters, which are also used as fragrance substances.
안전 및 규제
| GHS 분류 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1866 reports by companies from 8 notifications to the ECHA C&L Inventory.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: Benzeneethanol, .alpha.,.alpha.-dimethyl-Regulation (EC) No 1831/2003 (amended)Status: Active Update: 30-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/213282-Methyl-1-phenyl-2-propanol: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | Causes somnolence, coma, and gastritis in oral lethal-dose studies of rodents[RTECS] Safe when used as a flavoring agent in food[EC: EFSA] May cause irritationHarmful by ingestion[Alfa Aesar MSDS] See alpha-Methylbenzyl alcohol and Phenylethyl alcohol. |
| Hazard Classes and Categories | Acute Tox. 4 (100%)Acute toxicity (Oral) - Category 4 |
| 유해 작용 | Neurotoxin - Acute solvent syndrome |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | SG8050000 |
| 독성 | The acute oral LD50 in rats was reported as 1.35 g/kg (1.02-1.68 g/kg) (Moreno, 1973). The acute dermal LD50 in rabbits was reported as > 5 g/kg (Moreno, 1973). |
| 관세 코드 | 29062900 |
| 위험 문구(R) | 22 |
| 위험 표시 | Xn |
용도
출처
Reported found in cocoa.
용도
2-Methyl-1-phenyl-2-propanol is used in confecting floral essences, such as lily, narcissus, jasmine and keiskei and other advanced floral essences. Its acetic ester has fresh fragrance so that it has especial value.
제조 및 합성 방법
제조 방법
From acetone and benzyl magnesium chloride or benzyl magnesium bromide.