2-(acetyloxy)-5-(prop-2-en-1-yl)phenyl acetate

• ChemBase ID: 157591
• Molecular Formular: C13H14O4
• Molecular Mass: 234.24786
• Monoisotopic Mass: 234.08920893
• SMILES: CC(=O)Oc1ccc(cc1OC(=O)C)CC=C
• Canonical SMILES: C=CCc1ccc(c(c1)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C13H14O4/c1-4-5-11-6-7-12(16-9(2)14)13(8-11)17-10(3)15/h4,6-8H,1,5H2,2-3H3
• InChIKey: OLBAYJUQWFSQAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(acetyloxy)-5-(prop-2-en-1-yl)phenyl acetate
• IUPAC Traditional name: 2-(acetyloxy)-5-(prop-2-en-1-yl)phenyl acetate
• Synonyms: 1,2-Diacetoxy-4-allylbenzene; 4-(2-Propenyl)-1,2-benzenediol 1,2-diacetate; 4-Allylcatechol diacetate; 4-Allylpyrocatechol diacetate; Allylpyrocatechol 3,4-diacetate

Database IDs

• CAS Number: 13620-82-1
• MDL Number: MFCD01595472
• PubChem SID: 162251728
• PubChem CID: 166872

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2863386
• LogD (pH = 7.4): 2.2863386
• Log P: 2.2863386
• Molar Refractivity: 62.6101 cm^3
• Polarizability: 24.473324 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 148 °C; 298.4 °F

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (HPLC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C13H14O4