4-methylpent-1-yne

• ChemBase ID: 112675
• Molecular Formular: C6H10
• Molecular Mass: 82.1436
• Monoisotopic Mass: 82.07825032
• SMILES: CC(C)CC#C
• Canonical SMILES: CC(CC#C)C
• InChI: InChI=1S/C6H10/c1-4-5-6(2)3/h1,6H,5H2,2-3H3
• InChIKey: OXRWICUICBZVAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpent-1-yne
• IUPAC Traditional name: 1-pentyne, 4-methyl-
• Synonyms: 4-METHYL-1-PENTYNE; Isobutyl acetylene; 4-Methyl-1-pentyne; Isobutylacetylene; 异丁基乙炔; 4-甲基-1-戊炔

Database IDs

• CAS Number: 7154-75-8
• MDL Number: MFCD00039857
• Beilstein Number: 1731077
• PubChem SID: 162097396; 24878000
• PubChem CID: 138948

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1664336
• LogD (pH = 7.4): 2.1664336
• Log P: 2.1664336
• Molar Refractivity: 27.8174 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

• Melting Point: -105°C
• Boiling Point: 61°C; 61-62 °C(lit.); 61-62°C
• Flash Point: 24.8 °F; -24°C(-11°F); -4 °C
• Density: 0.698; 0.698 g/mL at 25 °C(lit.); 0.7092 g/ml
• Refractive Index: 1.3930; n20/D 1.393(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); X
• UN Number: 1993; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; 11-65
• Safety Statements: 16-23-33-36-62; 16-33
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H304
• GHS Precautionary statements: P210; P210-P241-P301+P310-P303+P361+P353-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: 97%; 98%
• Linear Formula: CH≡CCH2CH(CH3)2

DETAILS

MP Biomedicals - 05225263

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 533882

Packaging
5 mL in glass bottle