2-methoxyethyl 3-oxobutanoate

• ChemBase ID: 123369
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: C(C(=O)OCCOC)C(=O)C
• Canonical SMILES: COCCOC(=O)CC(=O)C
• InChI: InChI=1S/C7H12O4/c1-6(8)5-7(9)11-4-3-10-2/h3-5H2,1-2H3
• InChIKey: PLHCSZRZWOWUBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethyl 3-oxobutanoate
• IUPAC Traditional name: 2-methoxyethyl 3-oxobutanoate
• Synonyms: Acetoacetic acid 2-methoxyethyl ester; 2-methoxyethyl 3-oxobutanoate; 2-Methoxyethyl acetoacetate; 2-甲烷氧基乙基乙酰乙酸酯; 乙酰乙酸甲氧基乙酯

Database IDs

• CAS Number: 22502-03-0
• EC Number: 245-043-8
• MDL Number: MFCD00009648
• Beilstein Number: 2079850
• PubChem SID: 162217722; 24853838
• PubChem CID: 89734

CALCULATED PROPERTIES

• Acid pKa: 10.312104
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.09742012
• LogD (pH = 7.4): 0.09689601
• Log P: 0.0974268
• Molar Refractivity: 38.3515 cm^3
• Polarizability: 15.247779 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: clear; yellowish liquid
• Boiling Point: 120 °C/20 mmHg(lit.); 120-122°C/20mm
• Flash Point: 103 °C; 103°C(217°F); 217.4 °F
• Density: 1.09 g/mL at 25 °C(lit.); 1.090
• Refractive Index: 1.4340; n20/D 1.434(lit.)

Safety Information

• European Hazard Symbols: Toxic (T); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38; 60-61-36/37/38
• Safety Statements: 23-26-37; 26-37/39; 53-26-45
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H315-H319; H315-H319-H335; H315-H319-H335-H360FD
• GHS Precautionary statements: P201-P261-P305 + P351 + P338-P308 + P313; P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.5% (GC); 97%; 98%
• Grade: Lonza quality
• Impurities: ≤0.10% water; ≤1.5% 2-methoxyethanol
• Linear Formula: CH3COCH2CO2CH2CH2OCH3

DETAILS

Sigma Aldrich - 691062

Packaging
1 kg in poly bottle
25 kg in comp drum