2-[2-hydroxy(2H4)ethoxy](2H2)acetic acid

• ChemBase ID: 136456
• Molecular Formular: C4H8O4
• Molecular Mass: 120.10392
• Monoisotopic Mass: 120.04225874
• SMILES: C(C(=O)O)OCCO
• Canonical SMILES: OCCOCC(=O)O
• InChI: InChI=1S/C4H8O4/c5-1-2-8-3-4(6)7/h5H,1-3H2,(H,6,7)
• InChIKey: VDNMIIDPBBCMTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-hydroxy(^2H₄)ethoxy](^2H₂)acetic acid
• IUPAC Traditional name: [2-hydroxy(^2H₄)ethoxy](^2H₂)acetic acid
• Synonyms: 2-Hydroxyethoxy-d4 acetic-2,2-d2 acid

Database IDs

• MDL Number: MFCD19704751
• PubChem SID: 162230726
• PubChem CID: 71309488

CALCULATED PROPERTIES

• Acid pKa: 3.716658
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8702822
• LogD (pH = 7.4): -4.3862543
• Log P: -1.0875692
• Molar Refractivity: 25.3894 cm^3
• Polarizability: 10.125124 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 97 atom % D
• Mol. Weight: mol wt 125.96 by atom % calculation
• Linear Formula: HO(CD2)2OCD2COOH

DETAILS

Sigma Aldrich - 699403

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.