4-(acetyloxy)(2H4)but-2-yn-1-yl acetate

• ChemBase ID: 163505
• Molecular Formular: C8H10O4
• Molecular Mass: 170.1626
• Monoisotopic Mass: 170.0579088
• SMILES: CC(=O)OCC#CCOC(=O)C
• Canonical SMILES: CC(=O)OCC#CCOC(=O)C
• InChI: InChI=1S/C8H10O4/c1-7(9)11-5-3-4-6-12-8(2)10/h5-6H2,1-2H3
• InChIKey: TVIMIQVBDDNCCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(acetyloxy)(^2H₄)but-2-yn-1-yl acetate
• IUPAC Traditional name: 4-(acetyloxy)(^2H₄)but-2-yn-1-yl acetate
• Synonyms: 1,4-Diacetoxy-2-butyne-d4; NSC 76565-d4; 2-Butyne-1,4-diol-(1,1,4,4)-d4, Diacetate

Database IDs

• CAS Number: 1020719-23-6
• PubChem SID: 162257640
• PubChem CID: 45038531

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.14741573
• LogD (pH = 7.4): 0.14741573
• Log P: 0.14741573
• Molar Refractivity: 41.42 cm^3
• Polarizability: 15.993817 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Colourless Oil