2-(carboxymethoxy)acetic acid

• ChemBase ID: 109913
• Molecular Formular: C4H6O5
• Molecular Mass: 134.08744
• Monoisotopic Mass: 134.02152329
• SMILES: OC(=O)COCC(=O)O
• Canonical SMILES: OC(=O)COCC(=O)O
• InChI: InChI=1S/C4H6O5/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
• InChIKey: QEVGZEDELICMKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carboxymethoxy)acetic acid
• IUPAC Traditional name: diglycolic acid
• Synonyms: DIGLYCOLIC ACID PRACTICAL GRADE; Diglycolic acid; 2,2'-Oxydiacetic acid; 2,2′-Oxydiacetic acid; Diglycolic acid; 2,2′-氧二乙酸; 二甘醇酸

Database IDs

• CAS Number: 110-99-6
• EC Number: 203-823-5
• MDL Number: MFCD00004309
• Beilstein Number: 1072117
• PubChem SID: 24848573; 24863084; 162096384
• PubChem CID: 8088
• Wikipedia Title: Diglycolic_acid

CALCULATED PROPERTIES

• Acid pKa: 2.9585164
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.1802955
• LogD (pH = 7.4): -7.7134953
• Log P: -0.91948396
• Molar Refractivity: 25.1817 cm^3
• Polarizability: 10.184143 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-144 °C; 140-144 °C(lit.); 140-145°C; 142°C

Safety Information

• RTECS: AJ1530000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; R:22
• Safety Statements: 26; 26-36/37; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥97.0% (T); 98%
• Grade: PRACTICAL; purum
• Linear Formula: O(CH2COOH)2

DETAILS

MP Biomedicals - 05213014

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 143073

Packaging
1 kg in poly bottle
100 g in poly bottle
5 g in glass bottle