标识与物理属性
| CAS No. | 98103-87-8 |
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| 分子式 | C9H12O |
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| 平均分子量 | 136.19 g/mol |
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| SMILES | CC(CO)c1ccccc1 |
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| InChIKey | RNDNSYIPLPAXAZ-UHFFFAOYSA-N |
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| ChEMBL | CHEMBL2323841 |
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| ChEBI | CHEBI:193640 |
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| EC No. | 214-379-7 |
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| 中文名 | (±)-2-苯基-1-丙醇 |
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化学与物理性质
| XLogP | 2.4 |
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| 极性表面积 | 20.2 |
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| 氢键供体 | 1 |
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| 氢键受体 | 1 |
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| 可旋转键 | 2 |
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| 重原子 | 10 |
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| 形式电荷 | 0 |
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| 复杂度 | 84.7 |
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| Polymers | Other Classes -> Alcohols and Polyols, Other |
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| 香料 | Fragrance Ingredient (beta-Methylphenethyl alcohol) -> IFRA transparency List |
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| 食品添加剂 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
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| 密度 | 0.971-0.9780.975 g/mL at 25 °C(lit.) |
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| 食用香料 | EU Flavoring substances |
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| 溶解性 | Soluble in oilsSlightly soluble in waterSoluble (in ethanol) |
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| 沸点 | 113.00 to 114.00 °C. @ 14.00 mm Hg219 °C110-111 °C10 mm Hg(lit.) |
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| 折射率 | 1.523-1.530n20/D 1.526(lit.) |
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| Physical Description | Colorless liquid[Alfa Aesar MSDS]Colourless liquidSweet floral lilac, hyacinth type aroma |
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| 闪点 | 201 °F |
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| 颜色 | A colourless liquid. |
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| CAS 数据库 | 98103-87-8(CAS DataBase Reference) |
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安全与法规
| GHS 分类 | This chemical does not meet GHS hazard criteria for 93.1% (268 of 288) of all reports.Not ClassifiedAggregated GHS information provided per 288 reports by companies from 5 notifications to the ECHA C&L Inventory. |
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| 法规信息 | Chemical: Benzeneethanol, .beta.-methyl-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 09-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30222Benzeneethanol, .beta.-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
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| 其他安全信息 | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
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| 危害概述 | Causes changes in liver, bladder, and kidney weights, changes in erythrocyte count, normocytic anemia, and weight loss in 13-week oral studies of rats[RTECS] Safe when used as a flavoring agent in food[JECFA] May cause irritationHarmful by ingestion[Alfa Aesar MSDS] |
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| Hazard Classes and Categories | Not Classified |
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| 水危害等级（WGK） | 2 |
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| 毒性 | The acute oral LD50 value in rats was reported as 2.3 ± 0.407 g/kg (McGee, 1974). The acute dermal LD50 value in rabbits exceeded 5 g/kg (McGee, 1974) |
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| RTECS 号 | SG8590000 |
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| 安全说明（S） | 23-24/25 |
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