4-methylpent-2-yne

• ChemBase ID: 112681
• Molecular Formular: C6H10
• Molecular Mass: 82.1436
• Monoisotopic Mass: 82.07825032
• SMILES: CC#CC(C)C
• Canonical SMILES: CC#CC(C)C
• InChI: InChI=1S/C6H10/c1-4-5-6(2)3/h6H,1-3H3
• InChIKey: SLMFWJQZLPEDDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpent-2-yne
• IUPAC Traditional name: 4-methylpent-2-yne
• Synonyms: 4-METHYL-2-PENTYNE; 4-Methyl-2-pentyne; 4-甲基-2-戊炔

Database IDs

• CAS Number: 21020-27-9
• MDL Number: MFCD00041615
• PubChem SID: 24883631; 162097970
• PubChem CID: 140789

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.558295
• LogD (pH = 7.4): 2.558295
• Log P: 2.558295
• Molar Refractivity: 28.7172 cm^3
• Polarizability: 10.717774 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 71-73 °C(lit.); 73°C
• Flash Point: 10.4 °F; -12 °C
• Density: 0.711 g/mL at 25 °C(lit.); 0.716 g/ml
• Refractive Index: n20/D 1.407(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11; R:11
• Safety Statements: 16-23-24/25; S:9-16-29
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3295 3/PG 2

Product Information

• Purity: 96%
• Linear Formula: CH3CH(CH3)C≡CCH3

DETAILS

MP Biomedicals - 05225271

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 649082

Packaging
5 g in glass bottle