3-Methylbut-1-in

3-Methylbut-1-yne

HCID 69019CAS 598-23-2

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Grundinformationen

Standard-SMILES: C#CC(C)C
InChIKey: USCSRAJGJYMJFZ-UHFFFAOYSA-N
Summenformel: C5H8
Durchschnittliche Molmasse: 68,12 g/mol
Monoisotopische Masse: 68,06260026

Überblick

3-methyl-1-butyne is a terminal acetylenic compound that is but-1-yne substituted by a methyl group at position 3. It has a role as a metabolite. It is an alkyne and a terminal acetylenic compound. It derives from a hydride of a but-1-yne.

Namen und Bezeichner

Bevorzugter Name: 3-Methylbut-1-yne
IUPAC: 3-methylbut-1-yne
Lokaler Name: 3-Methylbut-1-in
Englischer Name: 3-METHYL-1-BUTYNE
Summenformel: C5H8
Molmasse: 68.12

Namen und Synonyme

3-Methyl-1-butyne3-Methylbut-1-yneIsopropylacetyleneIsopentyneIsopropyl acetylene3,3-Dimethyl-1-propyne2-Methyl-3-butyneJG5EYU99C41-ISOPENTYNEEINECS 209-925-63-METHYL,1-BUTYNE(CH3)2CHC.$.CH

Weitere Namen anzeigen

3-Methylbutyne3-methyl-but-1-yneIsopropylethyne(CH3)2CHCequivCH

CHEBI:87379DTXSID40208528RefChem:94843DTXCID90131019209-925-6InChI=1/C5H8/c1-4-5(2)3/h1,5H,2-3HUSCSRAJGJYMJFZ-UHFFFAOYSA-N598-23-2

Datenbank-Bezeichner

CAS: 598-23-2
PubChem CID: 69019
DTXSID: DTXSID40208528
ChEBI: CHEBI:87379
UNII: JG5EYU99C4
EC Number: 209-925-6
Nikkaji: J43.551A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 0 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 0
Frei drehbare Bindungen: 0
Schwere Atome: 5
Formalladung: 0
Komplexität: 51,7

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesSchoenflies notation

Physikochemische Eigenschaften

Schmelzpunkt: -89.7 °C · -89.7°C
Siedepunkt: 29 · 29,5°C
Dichte: 0.666 g/mL · 0.666 g/mL at 25 °C (lit.)
Flammpunkt: -30 ° · -30°(-22°F)
Brechungsindex: 1.374 · 1.374
storage temp.: 2 · 2-8°C
Aggregatzustand: Liquid
Farbe: Clear colorless to slightly yellow
Wasserlöslichkeit: Miscible with alcohol. Immiscible with water.
Henry's Law Constant: 5.3 · 5.3×10-4 mol/(m3Pa) at 25℃, Yaws (2003)
InChI: 1S/C5H8/c1-4-5(2)3/h1,5H,2-3H3
InChIKey: USCSRAJGJYMJFZ-UHFFFAOYSA-N
SMILES: C#CC(C)C
CAS Datenbank: 598 · 598-23-2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H224 (97.5%): Extremely flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesFlam. Liq. 1 (97.5%)

Sicherheitsdaten

wgk: 3
ridadr: 3295
hs_code: 29012990
risk_code: 11-12
hazard_code: F+
safety_code: 3/7-9-16-33
hazard_class: 3.1
packing_group: II
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Flam. Liq. 1

Chemie und Industrie

Anwendungen

Verwenden3-Methyl-1-butyne is a terminal alkyne that under goes hydrosilylation reaction using phenylsilane. 3-Methyl-1-butyne is used as an intermediate for pharmaceuticals, in cosmetics and in chemical research.