識別子と物理属性
| CAS No. | 1247790-47-1 |
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| 分子式 | C9H20O |
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| 平均分子量 | 144.25 g/mol |
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| 単同位体質量 | 144.15141526 g/mol |
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| SMILES | CC(C)CCC(C)C(C)O |
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| InChIKey | NTDKHABICKZMPG-UHFFFAOYSA-N |
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| PubChem CID | 19871663 |
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| EC No. | 801-829-8 |
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| DTXSID | DTXSID90889280 |
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化学・物理的性質
| XLogP | 3 |
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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 | 4 |
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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 | 78.8 |
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| 香料 | Fragrance Ingredient (2-_Heptanol, 3,_6-_dimethyl-) -> IFRA transparency List |
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安全性と法規制
| GHS 分類 | WarningH317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 12 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| 規制情報 | Chemical: 2-Heptanol, 3,6-dimethyl-PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.REACH registered substance: 3,6-dimethylheptan-2-ol (EC: 801-829-8) |
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| Hazard Classes and Categories | Skin Sens. 1B (100%) |
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