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rac-(R*)-α-メチルベンジルアルコール
DL-α-フェニルエチルアルコール · rac-(αR*)-α-メチルベンジルアルコール · rac-(S*)-1-フェニルエタノール · rac-(R*)-α-メチルベンゼンメタノール · rac-(1R*)-1-フェニルエタノール · DL-メチルフェニルカルビノール · DL-α-メチルベンジルアルコール · rac-(R*)-1-フェニルエタノール
識別子と物理属性
| CAS No. | 13323-81-4 |
|---|---|
| 分子式 | C8H10O |
| 平均分子量 | 122.16 g/mol |
| 単同位体質量 | 122.07316494 g/mol |
| SMILES | CC(O)c1ccccc1 |
| InChIKey | WAPNOHKVXSQRPX-UHFFFAOYSA-N |
| PubChem CID | 7409 |
| ChEMBL | CHEMBL508917 |
| ChEBI | CHEBI:669 |
| EC No. | 202-707-1 |
| DTXSID | DTXSID1020859 |
| 現地名 | rac-(R*)-α-メチルベンジルアルコール |
化学・物理的性質
| XLogP | 1.4 |
|---|---|
| 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 | 9 |
| 形式電荷 | 0 |
| 複雑度 | 74.6 |
| 物質分類 | Flammable agents - 2nd degree |
| Polymers | Other Classes -> Alcohols and Polyols, Other |
| pH | Neutral |
| 香料 | Fragrance Ingredient (alpha-Methylbenzyl alcohol) -> IFRA transparency List |
| 臭い | MILD FLORAL ODORMILD HYACINTH-GARDENIA ODORWeak, bitter, almond-like odor |
| 食品添加物 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 密度 | 1.015 at 68 °F (USCG, 1999) - Denser than waterwill sink1.013 @ 25 °C1.009-1.0141.012 g/mL at 25 °C(lit.) |
| 香味料 | EU Flavoring substances |
| Color/Form | COLORLESS LIQ |
| 溶解度 | less than 1 mg/mL at 67.1 °F (NTP, 1992)Sol in glycerol, mineral oil, alcoholSOL IN MOST ORGANIC SOLVENTSA high solvency for alcohol-soluble cellulose nitrate, cellulose acetate, and cellulose acetobutyratefor many natural and synthetic resinsand for fats and oils. In contrast to benzyl alcohol, it is miscible with white spirit.In water, 1,950 mg/l @ 25 °C1.95 mg/mL at 25 °C |
| 引火点 | 185 °F (NTP, 1992)93 °C200 °F (93 °C) (CLOSED CUP) |
| 沸点 | 399 °F at 745 mmHg (NTP, 1992)204 °C204.00 to 205.00 °C. @ 745.00 mm Hg204 °C745 mm Hg(lit.) |
| 融点 | 19-20 °C(lit.) |
| 蒸気密度 | 4.21 (vs air) |
| 蒸気圧 | 0.1 mm Hg ( 20 °C) |
| 屈折率 | n20/D 1.527(lit.) |
| 誘電率 | 7.6(90℃) |
| CAS データベース | 13323-81-4(CAS DataBase Reference) |
化学的特性
Colorless liquid
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 1.9% (37 of 1934) of reports.WarningH302 (98.1%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1934 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Danger |
|---|---|
| 規制情報 | Chemical: Benzenemethanol, .alpha.-methyl-Regulation (EC) No 1831/2003 (amended)Benzenemethanol, .alpha.-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenemethanol, .alpha.-methyl- 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: 07-09-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/54051-Phenylethanol: Does not have an individual approval but may be used under an appropriate group standardThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| 輸送ラベル（DOT） | Poison |
| 火災危険 | Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:· Combustible material: may burn but does not ignite readily. |
| 健康有害性 | Irritating to the skin, eyes, nose, throat, and upper respiratory tract. (USCG, 1999)· TOXIC and/or CORROSIVEinhalation, ingestion or skin contact with material may cause severe injury or death. |
| 有害性の概要 | A skin, eye, nose, throat, and upper respiratory tract irritant[CAMEO] Increased liver weights and centrilobular necrosis observed in high-dose animal studiesKidney injury and increased benign tumors of kidneys observed in male rats (not relevant to humans)Safe when used as a flavoring agent[JECFA] Ataxia, labored breathing, and lethargy for up to 30 minutes after receiving high dose in rodent studies |
用途
天然物の起源
Has apparently not been reported to occur in nature.
製法・合成法
製造方法
By hydrogenation or reduction of acetophenone; or from methyl magnesium chloride plus benzaldehyde by a Grignard-type reaction (Bedoukian, 1967).
純化方法
Purify the alcohol via its hydrogen phthalate. [See Houssa & Kenyon J Chem Soc 2260 1930.] Shake it with a solution of ferrous sulfate, and th