(1E,3E)-4-(acetyloxy)buta-1,3-dien-1-yl acetate

• ChemBase ID: 152399
• Molecular Formular: C8H10O4
• Molecular Mass: 170.1626
• Monoisotopic Mass: 170.0579088
• SMILES: CC(=O)O/C=C/C=C/OC(=O)C
• Canonical SMILES: CC(=O)O/C=C/C=C/OC(=O)C
• InChI: InChI=1S/C8H10O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-6H,1-2H3/b5-3+,6-4+
• InChIKey: XBRCQTOOSIDDOJ-GGWOSOGESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E,3E)-4-(acetyloxy)buta-1,3-dien-1-yl acetate
• IUPAC Traditional name: (1E,3E)-4-(acetyloxy)buta-1,3-dien-1-yl acetate
• Synonyms: trans,trans-1,4-Diacetoxy-1,3-butadiene; 1,4-二乙酰-1,3-丁二烯

Database IDs

• CAS Number: 15910-11-9
• EC Number: 240-053-9
• MDL Number: MFCD00145432
• Beilstein Number: 1724378
• PubChem SID: 24858973; 162246544
• PubChem CID: 5324872

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.27485225
• LogD (pH = 7.4): 0.27485225
• Log P: 0.27485225
• Molar Refractivity: 42.5528 cm^3
• Polarizability: 16.568838 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-104 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C8H10O4

DETAILS

Sigma Aldrich - 31475

Packaging
1, 5 g in glass bottle