标识与物理属性
| CAS No. | 1123-85-9 |
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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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| 单同位素质量 | 136.088815 g/mol |
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| SMILES | CC(CO)c1ccccc1 |
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| InChIKey | RNDNSYIPLPAXAZ-UHFFFAOYSA-N |
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| PubChem CID | 14295 |
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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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| DTXSID | DTXSID8037756 |
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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 |
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| 密度 | 0.971-0.9780.975 g/mL at 25 °C (lit.) |
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| 溶解性 | Soluble in oilsSlightly soluble in waterSoluble (in ethanol)insoluble |
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| 沸点 | 113.00 to 114.00 °C. @ 14.00 mm Hg219 °C110-111 °C/10 mmHg (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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| Kovats Retention Index | 1144.611791975.11920 |
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| 熔点 | -37 °C |
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| 蒸气压 | 3.45hPa at 25℃ |
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| FEMA | 2732 | BETA-METHYLPHENETHYL ALCOHOL |
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| 闪点 | 201 °F |
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| 储存条件 | Sealed in dry,Room Temperature |
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| pKa（酸度系数） | 14.79±0.10(Predicted) |
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| 形态 | clear liquid |
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| 颜色 | Colorless to Almost colorless |
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| 比重 | 1.015 |
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| 气味 | at 100.00 %. green spicy hyacinth balsam lilac honeysuckle |
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| 香型 | balsamic |
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| 生物来源 | synthetic |
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| JECFA Number | 1459 |
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| BRN | 1906760 |
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| 主要应用 | flavors and fragrances |
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| 化妆品成分功效 | PERFUMING |
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| InChI | 1S/C9H12O/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3 |
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| InChIKey | RNDNSYIPLPAXAZ-UHFFFAOYSA-N |
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| SMILES | CC(CO)c1ccccc1 |
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| LogP（油水分配系数） | 1.8 at 20℃ |
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| CAS 数据库 | 1123-85-9(CAS DataBase Reference) |
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| NIST化学物质信息 | Benzeneethanol, «beta»-methyl-(1123-85-9) |
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| EPA化学物质信息 | Benzeneethanol, .beta.-methyl- (1123-85-9) |
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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 ClassifiedReported as not meeting GHS hazard criteria by 268 of 288 companies (only 6.9% companies provided GHS information). For more detailed information, please visit ECHA C&L website.Aggregated GHS information provided per 288 reports by companies from 5 notifications to the ECHA C&L Inventory.Reported as not meeting GHS hazard criteria per 268 of 288 reports by companies.There are 4 notifications provided by 20 of 288 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. |
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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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| TSCA 清单状态 | TSCA listed |
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| RTECS 号 | SG8590000 |
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| 储存类别 | 10 - Combustible liquids |
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| 安全说明（S） | 23-24/25-36 |
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| 海关编码 | 29062900 |
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| 危险品标志 | Xn |
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| 危险类别码（R） | 22 |
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