4-(acetyloxy)-2,3,5-trimethyl-6-(3-oxobutyl)phenyl acetate

• ChemBase ID: 137200
• Molecular Formular: C17H22O5
• Molecular Mass: 306.35358
• Monoisotopic Mass: 306.1467238
• SMILES: Cc1c(c(c(c(c1OC(=O)C)C)CCC(=O)C)OC(=O)C)C
• Canonical SMILES: CC(=O)CCc1c(C)c(OC(=O)C)c(c(c1OC(=O)C)C)C
• InChI: InChI=1S/C17H22O5/c1-9(18)7-8-15-12(4)16(21-13(5)19)10(2)11(3)17(15)22-14(6)20/h7-8H2,1-6H3
• InChIKey: ZLPIWEHMRPAXFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(acetyloxy)-2,3,5-trimethyl-6-(3-oxobutyl)phenyl acetate
• IUPAC Traditional name: 4-(acetyloxy)-2,3,5-trimethyl-6-(3-oxobutyl)phenyl acetate
• Synonyms: 4-[2,5-Bis(acetyloxy)-3,4,6-trimethylphenyl]-2-butanone; Diacetoxycumolone

Database IDs

• CAS Number: 53101-69-2
• MDL Number: MFCD02683576
• PubChem SID: 162231465; 24874602
• PubChem CID: 104413

CALCULATED PROPERTIES

• Acid pKa: 19.461716
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1399744
• LogD (pH = 7.4): 3.1399744
• Log P: 3.1399744
• Molar Refractivity: 82.9061 cm^3
• Polarizability: 31.939703 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-90 °C(lit.)

Safety Information

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

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C17H22O5