2-methylbut-1-en-3-yne

• ChemBase ID: 76843
• Molecular Formular: C5H6
• Molecular Mass: 66.10114
• Monoisotopic Mass: 66.04695019
• SMILES: C#CC(=C)C
• Canonical SMILES: CC(=C)C#C
• InChI: InChI=1S/C5H6/c1-4-5(2)3/h1H,2H2,3H3
• InChIKey: BOFLDKIFLIFLJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbut-1-en-3-yne
• IUPAC Traditional name: 1-buten-3-yne, 2-methyl-
• Synonyms: 2-Methyl-1-buten-3-yne; Isopropenyl acetylene; Isopropenylacetylene; 2-Methylbut-1-en-3-yne; 异丙烯基乙炔; 2-甲基-1-丁烯-3-炔

Database IDs

• CAS Number: 78-80-8
• EC Number: 201-144-9
• MDL Number: MFCD00008599
• Beilstein Number: 969175
• PubChem SID: 24896828; 162041745
• PubChem CID: 62323

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3742191
• LogD (pH = 7.4): 1.3742191
• Log P: 1.3742191
• Molar Refractivity: 22.9939 cm^3
• Polarizability: 8.6436 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -113 °C(lit.); -113°C; -113°C
• Boiling Point: 32 °C(lit.); 32-33°C; 32-33°C
• Flash Point: 21 °F; 21.2 °F; -45°C; -45°C(-49°F); -6 °C
• Density: 0.694; 0.695 g/mL at 25 °C(lit.)
• Refractive Index: 1.4180; n20/D 1.416; n20/D 1.416(lit.)
• Vapor Pressure: 8.96 psi ( 20 °C)

Safety Information

• Storage Warning: Extremely Flammable/Harmful/Irritant/Lachrymatory/Keep Cold
• RTECS: EN0960000
• European Hazard Symbols: Highly flammable (F+); X; Harmful (Xn)
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 1; I
• Risk Statements: 12-20/22-36/37/38-65
• Safety Statements: 16-26-36/37-62; 3-9-16-26-33-36/37-62
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H224-H302-H304-H315-H319-H332-H335; H224-H304-H302-H332-H315-H319-H335
• GHS Precautionary statements: P210-P261-P301 + P310-P305 + P351 + P338-P331; P210-P280H-P305+P351+P338-P301+P330+P331-P315-P403+P235
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3295 3/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (GC); 97%; 99%
• Grade: purum
• Linear Formula: H2C=C(CH3)C≡CH

DETAILS

Sigma Aldrich - M32801

Packaging
5, 25 g in ampule