1,3-diethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate

• ChemBase ID: 148513
• Molecular Formular: C13H16O5
• Molecular Mass: 252.26314
• Monoisotopic Mass: 252.09977361
• SMILES: CCOC(=O)c1cc(cc(c1)C(=O)OCC)CO
• Canonical SMILES: CCOC(=O)c1cc(CO)cc(c1)C(=O)OCC
• InChI: InChI=1S/C13H16O5/c1-3-17-12(15)10-5-9(8-14)6-11(7-10)13(16)18-4-2/h5-7,14H,3-4,8H2,1-2H3
• InChIKey: AMRPMZYDTZVKTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-diethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate
• Synonyms: Diethyl 5-(hydroxymethyl)isophthalate; 5-(羟甲基)异酞酸二乙酯

Database IDs

• CAS Number: 181425-91-2
• MDL Number: MFCD00239424
• PubChem SID: 162242688; 24868368
• PubChem CID: 610139

CALCULATED PROPERTIES

• Acid pKa: 14.522974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9264659
• LogD (pH = 7.4): 1.9264659
• Log P: 1.9264659
• Molar Refractivity: 66.4217 cm^3
• Polarizability: 25.352657 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-85 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: HOCH2C6H3-1,3-(CO2C2H5)2

DETAILS

Sigma Aldrich - 447854

Packaging
1, 5 g in glass bottle