Identifiers & Physical Properties
| CAS No. | 27416-06-4 |
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| Molecular formula | C6H12 |
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| Average molar mass | 84.16 g/mol |
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| Monoisotopic mass | 84.09390038 g/mol |
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| SMILES | C=C(C)C(C)C |
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| InChIKey | OWWIWYDDISJUMY-UHFFFAOYSA-N |
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| PubChem CID | 11249 |
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| EC No. | 209-262-2 |
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| DTXSID | DTXSID7073195 |
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Chemical & Physical Properties
| XLogP | 2.8 |
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| Topological polar surface area | 0 |
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| Hydrogen bond donors | 0 |
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| Hydrogen bond acceptors | 0 |
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| Rotatable bonds | 1 |
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| Heavy atoms | 6 |
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| Formal charge | 0 |
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| Complexity | 51.1 |
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| Chemical classes | Other Classes -> Aliphatics, Unsaturated |
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| SpringerMaterials Properties | Boiling point |
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| Vapor pressure | 252.0 [mmHg]412 mm Hg ( 37.7 °C) |
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| Physical Description | Colorless liquid[Alfa Aesar MSDS] |
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| Melting point | −158 °C(lit.) |
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| Boiling point | 56 °C(lit.) |
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| Density | 0.68 g/mL at 25 °C(lit.) |
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| Refractive index | n20/D 1.389(lit.) |
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| Flash point | −1 °F |
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| Hazard symbols | F,Xn |
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| Risk statements (R) | 11-65 |
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| Safety statements (S) | 16-33-62 |
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| UN transport number | UN 3295 3/PG 2 |
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| Water hazard class (WGK) | 3 |
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Safety & Regulations
| GHS classification | DangerH225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P331, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 86 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Regulatory information | Chemical: 1-Butene, 2,3-dimethyl-Status: Cease Manufacture Update: 02-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/15981-Butene, 2,3-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard |
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| Hazards summary | May cause irritationHarmful by ingestion (may cause lung damage by aspiration)[Alfa Aesar MSDS] See 3-Methyl-1-butene. |
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| Hazard Classes and Categories | Flam. Liq. 2 (100%) |
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| Adverse effects | Neurotoxin - Acute solvent syndrome |
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| Water hazard class (WGK) | 3 |
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| UN transport number | UN 3295 3/PG 2 |
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| Risk statements (R) | 11-65 |
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| Hazard symbols | F,Xn |
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| Safety statements (S) | 16-33-62 |
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