6-ethoxy-6-oxohexanoic acid

• ChemBase ID: 151508
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: CCOC(=O)CCCCC(=O)O
• Canonical SMILES: CCOC(=O)CCCCC(=O)O
• InChI: InChI=1S/C8H14O4/c1-2-12-8(11)6-4-3-5-7(9)10/h2-6H2,1H3,(H,9,10)
• InChIKey: UZNLHJCCGYKCIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-6-oxohexanoic acid
• IUPAC Traditional name: 6-ethoxy-6-oxohexanoic acid
• Synonyms: Mono-ethyl adipate; Adipic acid monoethyl ester; Ethyl hydrogen adipate; 6-Ethoxy-6-oxohexanoic acid; 吡酸乙酯; 己二酸单乙酯

Database IDs

• CAS Number: 626-86-8
• EC Number: 210-966-7
• MDL Number: MFCD00004419
• PubChem SID: 162245661; 24847506
• PubChem CID: 12295

CALCULATED PROPERTIES

• Acid pKa: 4.451572
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.090846114
• LogD (pH = 7.4): -1.8543643
• Log P: 0.99335635
• Molar Refractivity: 42.2567 cm^3
• Polarizability: 16.831173 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-29 °C(lit.); 28-29°C
• Boiling Point: 179-181°C dec.; 180 °C/18 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 0.98 g/mL at 25 °C(lit.); 0.980
• Refractive Index: 1.4390; n20/D 1.439(lit.)

Safety Information

• RTECS: AV2030000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: HO2C(CH2)4CO2C2H5

DETAILS

Sigma Aldrich - 122769

Packaging
25 g in poly bottle