6-methylhept-2-yne

• ChemBase ID: 112661
• Molecular Formular: C8H14
• Molecular Mass: 110.19676
• Monoisotopic Mass: 110.10955045
• SMILES: CC#CCCC(C)C
• Canonical SMILES: CC#CCCC(C)C
• InChI: InChI=1S/C8H14/c1-4-5-6-7-8(2)3/h8H,6-7H2,1-3H3
• InChIKey: HIEALULIKYDRQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylhept-2-yne
• IUPAC Traditional name: 6-methylhept-2-yne
• Synonyms: 6-METHYL-2-HEPTYNE; Methyl isopentyl acetylene; 6-Methyl-2-heptyne; 6-甲基-2-庚炔

Database IDs

• CAS Number: 51065-64-6
• MDL Number: MFCD00041619
• PubChem SID: 162097537
• PubChem CID: 142809

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4474323
• LogD (pH = 7.4): 3.4474323
• Log P: 3.4474323
• Molar Refractivity: 37.9192 cm^3
• Polarizability: 14.411801 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.76
• Refractive Index: 1.4250

Safety Information

• European Hazard Symbols: X
• UN Number: UN3295
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 10-65
• Safety Statements: 16-62
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS08
• GHS Hazard statements: H225-H304
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05225212

MP Biomedicals Rare Chemical collection