1,1-diethoxyhex-2-yne

• ChemBase ID: 302015
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: CCCC#CC(OCC)OCC
• Canonical SMILES: CCOC(C#CCCC)OCC
• InChI: InChI=1S/C10H18O2/c1-4-7-8-9-10(11-5-2)12-6-3/h10H,4-7H2,1-3H3
• InChIKey: VUNHOKCOJYJVBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diethoxyhex-2-yne
• IUPAC Traditional name: 1,1-diethoxyhex-2-yne
• Synonyms: 1,1-Diethoxy-2-hexyne; 2-Hexynal diethyl acetal; 2-已炔二乙基乙缩醛

Database IDs

• CAS Number: 18229-78-2
• EC Number: 242-110-3
• MDL Number: MFCD00041643
• Beilstein Number: 1703624

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0707183
• LogD (pH = 7.4): 3.0707183
• Log P: 3.0707183
• Molar Refractivity: 50.5738 cm^3
• Polarizability: 19.43306 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79-80°C/8mm
• Density: 0.885
• Refractive Index: 1.4310

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%