methyl 3-methoxypropanoate

• ChemBase ID: 140200
• Molecular Formular: C5H10O3
• Molecular Mass: 118.1311
• Monoisotopic Mass: 118.06299418
• SMILES: COCCC(=O)OC
• Canonical SMILES: COCCC(=O)OC
• InChI: InChI=1S/C5H10O3/c1-7-4-3-5(6)8-2/h3-4H2,1-2H3
• InChIKey: BDJSOPWXYLFTNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methoxypropanoate
• IUPAC Traditional name: methyl 3-methoxypropanoate
• Synonyms: methyl 3-methoxypropanoate; Methyl 3-methoxypropionate; 3-甲氧基丙酸甲酯

Database IDs

• CAS Number: 3852-09-3
• EC Number: 223-358-1
• MDL Number: MFCD00059085
• Beilstein Number: 1744829
• PubChem SID: 162234444; 24865452; 24883921
• PubChem CID: 19710

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.014560465
• LogD (pH = 7.4): -0.014560465
• Log P: -0.014560465
• Molar Refractivity: 28.5656 cm^3
• Polarizability: 11.458225 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Boiling Point: 142-143 °C(lit.)
• Flash Point: 116.6 °F; 47 °C
• Density: 1.009 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.402; n20/D 1.402(lit.)
• Hydrophobicity(logP): 0.15

Safety Information

• RTECS: UF5274000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3

Product Information

• Purity: ≥99%; ≥99.0% (GC); 95%
• Grade: puriss.
• Linear Formula: CH3OCH2CH2COOCH3

DETAILS

Sigma Aldrich - 407429

Packaging
1 L in glass bottle
250 mL in glass bottle