識別子と物理属性
| CAS No. | 1335-12-2 |
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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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| 単同位体質量 | 136.088815 g/mol |
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| SMILES | CCC(O)c1ccccc1 |
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| InChIKey | DYUQAZSOFZSPHD-UHFFFAOYSA-N |
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| PubChem CID | 7147 |
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| ChEMBL | CHEMBL1397202 |
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| ChEBI | CHEBI:31995 |
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| EC No. | 202-256-0 |
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| DTXSID | DTXSID2044474 |
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| 現地名 | フェニルプロパン-1-オール |
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化学・物理的性質
| XLogP | 1.9 |
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| 極性表面積 | 20.2 |
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| 水素結合供与体数 | 1 |
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| 水素結合受容体数 | 1 |
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| 回転可能結合数 | 2 |
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| 重原子数 | 10 |
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| 形式電荷 | 0 |
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| 複雑度 | 84 |
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| 密度 | 0.993-1.000 |
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| 溶解度 | 0.6 g/L @ 20 °C (exp)insoluble in watersoluble in organic solvents, oilsmiscible at room temperature (in ethanol) |
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| 沸点 | 103.00 °C. @ 14.00 mm Hg219 °C |
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| 屈折率 | 1.517-1.522 |
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| Physical Description | Oily liquid with a mild ester-like odor[Merck Index] Clear colorless liquid[Sigma-Aldrich MSDS]colourless oily liquid with a sweet floral balsamic odour |
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| Kovats Retention Index | 1908 |
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| 化粧品成分の機能 | 香料香料溶媒 |
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| EPAの化学物質情報 | 1-Propanol, phenyl- (1335-12-2) |
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安全性と法規制
| GHS 分類 | WarningH302 (25.2%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (76.1%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P270, P280, P301+P317, P302+P352, P321, P330, P332+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 314 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.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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| 規制情報 | Chemical: Benzenemethanol, .alpha.-ethyl-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 19-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/118671-Phenyl-1-propanol: Does not have an individual approval but may be used under an appropriate group standard |
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| 有害性の概要 | Safe when used as a flavoring agent in food[JECFA] May cause irritationToxic by ingestion[Sigma-Aldrich MSDS] |
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| Hazard Classes and Categories | Acute Tox. 4 (25.2%)Skin Irrit. 2 (76.1%) |
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| TSCA 収載状態 | TSCA listed |
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