2-{2-[2-(carboxymethoxy)ethoxy]ethoxy}acetic acid

• ChemBase ID: 152786
• Molecular Formular: C8H14O7
• Molecular Mass: 222.19256
• Monoisotopic Mass: 222.07395279
• SMILES: C(COCC(=O)O)OCCOCC(=O)O
• Canonical SMILES: OC(=O)COCCOCCOCC(=O)O
• InChI: InChI=1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
• InChIKey: HJZZQNLKBWJYPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(carboxymethoxy)ethoxy]ethoxy}acetic acid
• IUPAC Traditional name: {2-[2-(carboxymethoxy)ethoxy]ethoxy}acetic acid
• Synonyms: O,O′-Oxydiethylene-diglycolic acid; 3,6,9-Trioxaundecanedioic acid; 3,6,9-三噁十一烷二酸; 3,6,9-三氧杂十一烷二酸

Database IDs

• CAS Number: 13887-98-4
• EC Number: 237-655-9
• MDL Number: MFCD00044099
• Beilstein Number: 1962084
• PubChem SID: 162246929; 24889643
• PubChem CID: 83793

CALCULATED PROPERTIES

• Acid pKa: 3.317105
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.769156
• LogD (pH = 7.4): -7.6866846
• Log P: -1.013435
• Molar Refractivity: 47.2687 cm^3
• Polarizability: 18.908812 Å^3
• Polar Surface Area: 102.29 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.3 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.470(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥70% (T)
• Grade: technical
• Impurities: ~10% water
• Empirical Formula (Hill Notation): C8H14O7

DETAILS

Sigma Aldrich - 92893

Packaging
50, 250 mL in glass bottle