tert-butyl 3-hydroxypropanoate

• ChemBase ID: 152419
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: CC(C)(C)OC(=O)CCO
• Canonical SMILES: OCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C7H14O3/c1-7(2,3)10-6(9)4-5-8/h8H,4-5H2,1-3H3
• InChIKey: NSXCURRVJMPAPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-hydroxypropanoate
• IUPAC Traditional name: tert-butyl 3-hydroxypropanoate
• Synonyms: tert-Butyl 3-hydroxypropionate; 3-羟基丙酸叔丁酯

Database IDs

• CAS Number: 59854-11-4
• MDL Number: MFCD04974574
• Beilstein Number: 1854888
• PubChem SID: 24889332; 162246564
• PubChem CID: 16218743

CALCULATED PROPERTIES

• Acid pKa: 15.73361
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3962727
• LogD (pH = 7.4): 0.3962727
• Log P: 0.3962727
• Molar Refractivity: 37.62 cm^3
• Polarizability: 15.040717 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.990 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.424

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC)
• Linear Formula: HOCH2CH2COOC(CH3)3

DETAILS

Sigma Aldrich - 90218

Packaging
1, 5 g in glass bottle