4-(acetyloxy)-3-methylphenyl acetate

• ChemBase ID: 150984
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: Cc1cc(ccc1OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc(c(c1)C)OC(=O)C
• InChI: InChI=1S/C11H12O4/c1-7-6-10(14-8(2)12)4-5-11(7)15-9(3)13/h4-6H,1-3H3
• InChIKey: KUZVIVNLNXNLAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(acetyloxy)-3-methylphenyl acetate
• IUPAC Traditional name: 4-(acetyloxy)-3-methylphenyl acetate
• Synonyms: 2,5-Diacetoxytoluene; Methylhydroquinone diacetate; 2,5-二乙酰氧基甲苯

Database IDs

• CAS Number: 717-27-1
• MDL Number: MFCD00061098
• Beilstein Number: 1967373
• PubChem SID: 162245143; 24877640
• PubChem CID: 4184462

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7011892
• LogD (pH = 7.4): 1.7011892
• Log P: 1.7011892
• Molar Refractivity: 53.364 cm^3
• Polarizability: 20.977882 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-42°C; 41-45 °C(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: (CH3CO2)2C6H3CH3

DETAILS

Sigma Aldrich - 529052

Packaging
25 g in glass bottle