1,1-diethoxybut-2-yne

• ChemBase ID: 107003
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: CCOC(OCC)C#CC
• Canonical SMILES: CCOC(C#CC)OCC
• InChI: InChI=1S/C8H14O2/c1-4-7-8(9-5-2)10-6-3/h8H,5-6H2,1-3H3
• InChIKey: FKKVKKSEVMQYER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diethoxybut-2-yne
• IUPAC Traditional name: 1,1-diethoxybut-2-yne
• Synonyms: 2-BUTYNYLALDEHYDE DIETHYLACETAL; 1,1-Diethoxy-2-butyne; 2-Butynal diethyl acetal; 2-丁炔 二乙基 乙缩醛

Database IDs

• CAS Number: 2806-97-5
• MDL Number: MFCD00009274
• Beilstein Number: 1702075
• PubChem SID: 162094255
• PubChem CID: 137721

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.181581
• LogD (pH = 7.4): 2.181581
• Log P: 2.181581
• Molar Refractivity: 41.3718 cm^3
• Polarizability: 15.751829 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65-67°C/12mm
• Flash Point: 56°C(133°F)
• Density: 0.898
• Refractive Index: 1.4260

Safety Information

• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05202191

MP Biomedicals Rare Chemical collection