3,3-Dimethylbutin
3,3-Dimethyl-1-butyne
Grundinformationen
- CAS
917-92-0- Standard-SMILES
C#CC(C)(C)C- InChIKey
PPWNCLVNXGCGAF-UHFFFAOYSA-N- Summenformel
- C6H10
- Durchschnittliche Molmasse
- 82,14 g/mol
- Monoisotopische Masse
- 82,07825032
Überblick
inhibits cytochrome P450 2E1 T303A; structure in first source
Namen und Bezeichner
- Bevorzugter Name
- 3,3-Dimethyl-1-butyne
- IUPAC
- 3,3-dimethylbut-1-yne
- Lokaler Name
- 3,3-Dimethylbutin
- Englischer Name
- 3,3-Dimethyl-1-butyne
- Summenformel
- C6H10
- Molmasse
- 82.14
Namen und Synonyme
3,3-Dimethyl-1-Butyne917-92-03,3-DIMETHYLBUTYNEt-butyl acetylene3,3,3-TrimethylpropyneDTXSID70238671RefChem:90801DTXCID20161162213-035-33,3-dimethylbut-1-ynetert-Butylacetylene1-Butyne, 3,3-dimethyl-
Weitere Namen anzeigen
3,3-dimethyl-but-1-yneNeohexyne-1-butynet-butylacetyene(CH3)3CCequivCH
t-Butylacetylenetert-ButylethyneMFCD000088523,3-Dimethylbutyne-1tert-butylacetyienetert-butylacetylidetBuC identical withCHPX4NL23U52
Datenbank-Bezeichner
- CAS
917-92-0- PubChem CID
- 13512
- DTXSID
DTXSID70238671- ChEMBL
CHEMBL1908221- UNII
- PX4NL23U52
- EC Number
- 213-035-3
- Nikkaji
- J132.792E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,2
- Polarare Oberfläche (TPSA)
- 0 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 0
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 6
- Formalladung
- 0
- Komplexität
- 73,9
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Aliphatics, Unsaturated
SpringerMaterials PropertiesSchoenflies notation
Vapor Pressure398.0 [mmHg]
Physical DescriptionColorless liquid; Boiling point = 37-38 deg C; [Alfa Aesar MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- 78 °C · −78 °C (lit.)
- Siedepunkt
- 38 °C · 38 °C
- Dichte
- 0.67 · 0.67
- Dampfdruck
- 7.88 psi · 7.88 psi ( 20 °C)
- Brechungsindex
- 1.38 · 1.38
- Flammpunkt
- -34 °C · -34 °C
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- Chloroform (Slightly), Methanol (Slightly)
- Aggregatzustand
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H224 (71.9%): Extremely flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, 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 57 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
REACH registered substance: 3,3-dimethylbutyne (EC: 213-035-3)
1-Butyne, 3,3-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause irritation; Harmful by ingestion (may cause lung damage by aspiration); [Alfa Aesar MSDS] See 1-Butyne.
Hazard Classes and CategoriesFlam. Liq. 1 (71.9%)
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN 3295 3/PG 2
- hs_code
- 2901299090
- risk_code
- 12-36/37/38
- hazard_code
- F+,Xi
- safety_code
- 3-16-26-33-7/9
- hazard_class
- 3
- packing_group
- I
Chemie und Industrie
Anwendungen
Beschreibung3,3-Dimethyl-1-butyne is a colourless liquid that is soluble in most organic solvents and readily reacts with air. It is a reactive intermediate that can be synthesised from cyclopentene oxide. This molecule possesses an acidic hydrogen atom on the methyl group and a nucleophilic hydrogen atom on the butyl group. The reaction mechanism is believed to involve a nucleophilic attack by the nucleophile on the acidic hydrogen atom, thereby initiating a substitution reaction. The activation energy is relatively low due to the non-polar solvent and polar reactants involved in this process.
Verwenden3,3-Dimethyl-1-butyne is used as an active pharmaceutical intermediate for terbinafine. It is also used in the preparation of 2,2,7,7-tetramethyl-octa-3,5-diyne. Further, it is used in the synthesis of erythro and threo isomers of B-(3,3-dimethyl-1,2-dideuterio-1-butyl)-9-BBN by hydroboration-deuteronolysis-hydroboration sequence.
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