識別子と物理属性
| CAS No. | 1320-98-5 |
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| 分子式 | C6H14O |
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| 平均分子量 | 102.17 g/mol |
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| 単同位体質量 | 102.10446507 g/mol |
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| SMILES | CC(C)CCCO |
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| InChIKey | PCWGTDULNUVNBN-UHFFFAOYSA-N |
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| PubChem CID | 12296 |
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| ChEMBL | CHEMBL2260955 |
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| ChEBI | CHEBI:63910 |
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| EC No. | 210-969-3 |
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| DTXSID | DTXSID0044313 |
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化学・物理的性質
| XLogP | 1.6 |
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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 | 3 |
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| 重原子数 | 7 |
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| 形式電荷 | 0 |
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| 複雑度 | 33.2 |
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| 脂質 | Fatty Acyls [FA] -> Fatty alcohols [FA05] |
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| Solvents | Solvents -> Alcohols (<C12) |
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| SpringerMaterials Properties | Boiling point |
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| 香味料 | EU Flavoring substances |
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| 蒸気圧 | 1.7 [mmHg] |
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| 沸点 | 152 °C |
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| LogP（分配係数） | 1.750 (est) |
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安全性と法規制
| GHS 分類 | DangerH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P262, P264, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P316, P321, P330, P361+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 52 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| 規制情報 | Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)1-Pentanol, 4-methyl-: 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 | Oral LD50 (rat) = 6.5 mL/kgDermal LD50 (rabbit) = 3.97 mL/kg[RTECS] See 2-Methyl-1-pentanol. |
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| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
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| 有害作用 | Neurotoxin - Acute solvent syndrome |
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