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

• ChemBase ID: 149452
• 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)but-2-yn-1-yl acetate
• IUPAC Traditional name: 4-(acetyloxy)but-2-yn-1-yl acetate
• Synonyms: 2-Butyne-1,4-diol diacetate; 1,4-Diacetoxy-2-butyne; But-2-yne-1,4-diyl diacetate; 2-Butyne-1,4-diol diacetate; 2-Butyne-1,4-diol 1,4-Diacetate; NSC 76565; 1,4-Diacetyl-2-butyne-1,4-diol; 1,4-二乙酰氧基-2-丁炔

Database IDs

• CAS Number: 1573-17-7
• EC Number: 216-394-4
• MDL Number: MFCD00014982
• PubChem SID: 24891549; 162243617
• PubChem CID: 74081

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; Methanol; Toluene
• Apperance: Pale Yellow to Orange Liquid
• Melting Point: 27-28°C
• Boiling Point: 116-118°C/8mm; 122-123 °C/10 mm (lit); 122-123 °C/10 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.125; 1.125 g/mL at 25 °C(lit.)
• Refractive Index: 1.454; n20/D 1.454(lit.)

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: CH3CO2CH2C≡CCH2O2CCH3

DETAILS

Sigma Aldrich - B103268

Packaging
5, 25 mL in glass bottle

Toronto Research Chemicals - D309550

1.125 g/mL at 25 °C(lit.)