6-(acetyloxy)hexyl acetate

• ChemBase ID: 295710
• Molecular Formular: C10H18O4
• Molecular Mass: 202.24752
• Monoisotopic Mass: 202.12050906
• SMILES: CC(=O)OCCCCCCOC(=O)C
• Canonical SMILES: CC(=O)OCCCCCCOC(=O)C
• InChI: InChI=1S/C10H18O4/c1-9(11)13-7-5-3-4-6-8-14-10(2)12/h3-8H2,1-2H3
• InChIKey: ZMFWEWMHABZQNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(acetyloxy)hexyl acetate
• IUPAC Traditional name: 1,6-hexanediol, diacetate
• Synonyms: 1,6-Hexanediol diacetate; 1,6-Diacetoxyhexane; 1,6-二乙酰氧基己烷

Database IDs

• CAS Number: 6222-17-9
• MDL Number: MFCD00191655
• PubChem SID: 180681241
• PubChem CID: 80356

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1400315
• LogD (pH = 7.4): 1.1400315
• Log P: 1.1400315
• Molar Refractivity: 51.5686 cm^3
• Polarizability: 20.722631 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103-105°C/6mm

Safety Information

• Safety Statements: 24/25
• TSCA Listed: 是

Product Information

• Purity: 98%