4-methoxy-4-oxobutanoic acid

• ChemBase ID: 69870
• Molecular Formular: C5H8O4
• Molecular Mass: 132.11462
• Monoisotopic Mass: 132.04225874
• SMILES: C(=O)(CCC(=O)O)OC
• Canonical SMILES: COC(=O)CCC(=O)O
• InChI: InChI=1S/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7)
• InChIKey: JDRMYOQETPMYQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-4-oxobutanoic acid
• IUPAC Traditional name: 4-methoxy-4-oxobutanoic acid
• Synonyms: 4-methoxy-4-oxobutanoic acid; Succinic acid monomethyl ester; Methyl Hydrogen Succinate; Monomethyl Succinate; Succinic acid monomethyl ester; mono-Methyl hydrogen succinate; 丁二酸一甲酯; 丁二酸单甲酯; 琥珀酸单甲酯

Database IDs

• CAS Number: 3878-55-5
• EC Number: 223-408-2
• MDL Number: MFCD00002788
• Beilstein Number: 1722669
• PubChem SID: 24848514; 162035595; 24897222
• PubChem CID: 77487

CALCULATED PROPERTIES

• Acid pKa: 4.053938
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7103595
• LogD (pH = 7.4): -3.379909
• Log P: -0.2525889
• Molar Refractivity: 28.3061 cm^3
• Polarizability: 11.39605 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-57 °C(lit.); 55-59 °C; 56 - 59°C; 56-59°C
• Boiling Point: 151 °C/20 mmHg(lit.); 151°C
• Hydrophobicity(logP): -0.051

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (HPLC); 90%; 95%; 95+%
• Grade: purum
• Linear Formula: CH3OCOCH2CH2COOH

DETAILS

MP Biomedicals - 02156686

Purity: 95%

Sigma Aldrich - M81101

Packaging
25, 100 g in poly bottle