(2E)-1-(acetyloxy)but-2-en-1-yl acetate

• ChemBase ID: 145765
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: C(=C\C(OC(=O)C)OC(=O)C)/C
• Canonical SMILES: C/C=C/C(OC(=O)C)OC(=O)C
• InChI: InChI=1S/C8H12O4/c1-4-5-8(11-6(2)9)12-7(3)10/h4-5,8H,1-3H3/b5-4+
• InChIKey: YSKRCULMSHXOLA-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(acetyloxy)but-2-en-1-yl acetate
• IUPAC Traditional name: (2E)-1-(acetyloxy)but-2-en-1-yl acetate
• Synonyms: trans-2-Butene-1,1-diol diacetate; trans-1,1-Diacetoxy-2-butene; 反-2-丁烯-1,1-二醇二乙酸酯; 反-1,1-二乙酰氧基-2-丁烯

Database IDs

• CAS Number: 78267-54-6
• MDL Number: MFCD00009291
• PubChem SID: 162239967
• PubChem CID: 5355874

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1173346
• LogD (pH = 7.4): 1.1173346
• Log P: 1.1173346
• Molar Refractivity: 42.4304 cm^3
• Polarizability: 16.818705 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 80%
• Grade: technical grade
• Empirical Formula (Hill Notation): C8H12O4