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HCID 11210Erstellt: 27. Oktober 2026
3,3-Dimethylbuten
3,3-DIMETHYLBUT-1-ENE · TERT-BUTYLETHYLENE · NEOHEXENE · 3,3-Dimethylbutene · tert-Butylethene · 1-Butene, 3,3-dimethyl- · tert-Hexene · (CH3)3CCH=CH2
https://huagongshe.com/de/chemical/11210
Identifikatoren & physikalische Daten
| CAS No. | 558-37-2 |
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| Summenformel | C6H12 |
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| Durchschnittliche Molmasse | 84,16 g/mol |
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| Monoisotopische Masse | 84,09390038 g/mol |
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| SMILES | C=CC(C)(C)C |
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| InChIKey | PKXHXOTZMFCXSH-UHFFFAOYSA-N |
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| PubChem CID | 11210 |
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| ChEMBL | CHEMBL3183368 |
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| EC No. | 209-195-9 |
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| DTXSID | DTXSID1027211 |
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| Lokaler Name | 3,3-Dimethylbuten |
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Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
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| Polarare Oberfläche (TPSA) | 0 |
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| H-Brücken-Donoren | 0 |
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| H-Brücken-Akzeptoren | 0 |
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| Frei drehbare Bindungen | 1 |
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| Schwere Atome | 6 |
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| Formalladung | 0 |
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| Komplexität | 45,5 |
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| Stoffklassen | Other Classes -> Aliphatics, Unsaturated |
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| SpringerMaterials Properties | Coriolis coupling |
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| Dampfdruck | 431.0 [mmHg]6.96 psi ( 20 °C) |
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| Physical Description | LiquidColorless liquidbp= 40-41 deg C[Alfa Aesar MSDS] |
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| Schmelzpunkt | -115 °C (lit.) |
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| Siedepunkt | 41 °C (lit.) |
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| Dichte | 0.653 g/mL at 25 °C (lit.) |
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| Dampfdichte | >1 (vs air) |
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| Brechungsindex | n20/D 1.376(lit.) |
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| Flammpunkt | −20 °F |
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| Lagerbedingungen | 2-8°C |
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| Aggregatzustand | Liquid |
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| Farbe | Clear colorless |
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| Explosionsgrenze | 1.2%(V) |
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| Löslichkeit | Not miscible or difficult to mix in water. |
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| BRN | 1697101 |
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| Henry-Konstante | 2.8×10-5 mol/(m3Pa) at 25℃, Yaws (2003) |
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| InChI | 1S/C6H12/c1-5-6(2,3)4/h5H,1H2,2-4H3 |
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| InChIKey | PKXHXOTZMFCXSH-UHFFFAOYSA-N |
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| SMILES | CC(C)(C)C=C |
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| CAS Datenbank | 558-37-2(CAS DataBase Reference) |
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| NIST chemische Informationen | 1-Butene, 3,3-dimethyl-(558-37-2) |
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| EPA chemische Informationen | 1-Butene, 3,3-dimethyl- (558-37-2) |
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Sicherheit & Vorschriften
| GHS-Einstufung | 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 69 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Regulatorische Informationen | Chemical: 1-Butene, 3,3-dimethyl-1-Butene, 3,3-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Butene, 3,3-dimethyl- 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)3,3-Dimethyl-1-butene: Does not have an individual approval but may be used under an appropriate group standard |
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| Gefahrenübersicht | Depression noted in rats 1 hour after receiving 5 gm/kg by oral gavageRats were prostrate, but no rats died during inhalation exposure to 51,000 ppm for 4 hoursNo evidence of skin sensitization in guinea pigs and no evidence of reproductive or developmental toxicity[EPA ChAMP: C6 Summaries] An irritantHarmful 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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| Unerwünschte Wirkungen | Neurotoxin - Acute solvent syndrome |
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| Toxicity Data | LC50 (rat) = > 51,000 ppm/4hr |
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| Wassergefährdungsklasse (WGK) | 3 |
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| TSCA-Inventar-Status | TSCA listed |
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| UN-Transportnummer | UN 3295 3/PG 2 |
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| Zollcode | 29012980 |
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| RTECS-Nr. | BS8000000 |
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