Identifiers & Physical Properties
| CAS No. | 1247790-47-1 |
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| Molecular formula | C9H20O |
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| Average molar mass | 144.25 g/mol |
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| Monoisotopic mass | 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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Chemical & Physical Properties
| XLogP | 3 |
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| Topological polar surface area | 20.2 |
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| Hydrogen bond donors | 1 |
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| Hydrogen bond acceptors | 1 |
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| Rotatable bonds | 4 |
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| Heavy atoms | 10 |
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| Formal charge | 0 |
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| Complexity | 78.8 |
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| Fragrances | Fragrance Ingredient (2-_Heptanol, 3,_6-_dimethyl-) -> IFRA transparency List |
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Safety & Regulations
| GHS classification | 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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| Regulatory information | 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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