ethyl 6-hydroxyhexanoate

• ChemBase ID: 148703
• Molecular Formular: C8H16O3
• Molecular Mass: 160.21084
• Monoisotopic Mass: 160.10994437
• SMILES: CCOC(=O)CCCCCO
• Canonical SMILES: OCCCCCC(=O)OCC
• InChI: InChI=1S/C8H16O3/c1-2-11-8(10)6-4-3-5-7-9/h9H,2-7H2,1H3
• InChIKey: HYXRUZUPCFVWAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-hydroxyhexanoate
• IUPAC Traditional name: ethyl 6-hydroxyhexanoate
• Synonyms: Ethyl 6-hydroxyhexanoate; 6-羟基己酸乙酯

Database IDs

• CAS Number: 5299-60-5
• MDL Number: MFCD00075601
• PubChem SID: 24863339; 162242878
• PubChem CID: 357781

CALCULATED PROPERTIES

• Acid pKa: 16.843935
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8769195
• LogD (pH = 7.4): 0.8769195
• Log P: 0.8769195
• Molar Refractivity: 42.52 cm^3
• Polarizability: 16.871761 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 127-128 °C/12 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.985 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.437(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: HO(CH2)5CO2C2H5

DETAILS

Sigma Aldrich - 374806

Packaging
10, 50 g in glass bottle