3-methoxypropanoic acid

• ChemBase ID: 150309
• Molecular Formular: C4H8O3
• Molecular Mass: 104.10452
• Monoisotopic Mass: 104.04734412
• SMILES: COCCC(=O)O
• Canonical SMILES: COCCC(=O)O
• InChI: InChI=1S/C4H8O3/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
• InChIKey: YSIKHBWUBSFBRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxypropanoic acid
• IUPAC Traditional name: 3-methoxypropanoic acid
• Synonyms: 3-Methoxypropionic acid; 3-methoxypropanoic acid; 3-甲氧基丙酸

Database IDs

• CAS Number: 2544-06-1
• MDL Number: MFCD00042654
• Beilstein Number: 1743053
• PubChem SID: 24863316; 162244470
• PubChem CID: 134442

CALCULATED PROPERTIES

• Acid pKa: 4.410057
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2827653
• LogD (pH = 7.4): -3.0406833
• Log P: -0.16045453
• Molar Refractivity: 23.7965 cm^3
• Polarizability: 9.41032 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116 °C/9 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.108 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.420; n20/D 1.420(lit.)
• Hydrophobicity(logP): -0.325

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-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: ≥97.0% (GC); 95%; 95+%; 96%
• Grade: purum
• Linear Formula: CH3OCH2CH2COOH

DETAILS

Sigma Aldrich - 374547

Packaging
10, 50 mL in glass bottle