Identifiers & Physical Properties
| CAS No. | 2825-92-5 |
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| Molecular formula | C10H18O2 |
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| Average molar mass | 170.25 g/mol |
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| Monoisotopic mass | 170.13067982 g/mol |
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| SMILES | CCCCCCC1CCC(=O)O1 |
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| InChIKey | IFYYFLINQYPWGJ-UHFFFAOYSA-N |
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| PubChem CID | 12813 |
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| ChEMBL | CHEMBL365740 |
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| ChEBI | CHEBI:145740 |
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| EC No. | 211-892-8 |
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| DTXSID | DTXSID4022109 |
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Chemical & Physical Properties
| XLogP | 2.7 |
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| Topological polar surface area | 26.3 |
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| Hydrogen bond donors | 0 |
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| Hydrogen bond acceptors | 2 |
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| Rotatable bonds | 5 |
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| Heavy atoms | 12 |
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| Formal charge | 0 |
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| Complexity | 143 |
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| Chemical classes | Other Classes -> Lactones |
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| Fragrances | Fragrance Ingredient (gamma-Decalactone) -> IFRA transparency List |
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| LogP (partition coefficient) | 2.720 |
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| Food additives | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
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| Density | 0.950-0.9550.9482 g/cm3 |
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| Flavoring agents | EU Flavoring substances |
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| Solubility | 1 ml in 1 ml 95% alcohol (in ethanol) |
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| Boiling point | 114.00 to 116.00 °C. @ 0.50 mm Hg281 °C125-127 °C(Press: 3.5 Torr) |
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| Vapor pressure | 0.00512 [mmHg] |
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| Refractive index | 1.447-1.451 |
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| Physical Description | CBIDry PowderLiquidColorless liquid[Alfa Aesar MSDS]colourless to pale yellow liquid with a fruity, peach-like odour |
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Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 92.2% (1780 of 1930) of all reports.Not ClassifiedAggregated GHS information provided per 1930 reports by companies from 12 notifications to the ECHA C&L Inventory.WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement) |
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| Regulatory information | Chemical: 2(3H)-Furanone, 5-hexyldihydro-Regulation (EC) No 1831/2003 (amended)2(3H)-Furanone, 5-hexyldihydro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2(3H)-Furanone, 5-hexyldihydro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 11-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/52812(3H)-Furanone, 5-hexyldihydro-: Does not have an individual approval but may be used under an appropriate group standard |
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| Hazards summary | A moderate skin irritantCauses anticonvulsant effects, altered sleep time, and decreased body temperature in acute oral studies of mice[RTECS] Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritant[Alfa Aesar MSDS] See Butyrolactone. |
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| Hazard Classes and Categories | Not ClassifiedSkin Irrit. 2 (100%) |
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| Adverse effects | Neurotoxin - Acute solvent syndrome |
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