1-tert-butyl 3-methyl propanedioate

• ChemBase ID: 69915
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: C(=O)(CC(=O)OC(C)(C)C)OC
• Canonical SMILES: COC(=O)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C8H14O4/c1-8(2,3)12-7(10)5-6(9)11-4/h5H2,1-4H3
• InChIKey: XPSYZCWYRWHVCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 3-methyl propanedioate
• IUPAC Traditional name: 1-tert-butyl 3-methyl propanedioate
• Synonyms: tert-Butyl methyl malonate; tert-Butyl methyl malonate; tert-BUTYL METHYLMALONATE; 丙二酸叔丁基甲酯

Database IDs

• CAS Number: 42726-73-8
• EC Number: 255-919-1
• MDL Number: MFCD00042856
• Beilstein Number: 1772136
• PubChem SID: 162035640; 24882538; 24862137
• PubChem CID: 2733872

CALCULATED PROPERTIES

• Acid pKa: 12.142605
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0146304
• LogD (pH = 7.4): 1.0146227
• Log P: 1.0146304
• Molar Refractivity: 42.3316 cm^3
• Polarizability: 17.06897 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80 °C/11 mmHg(lit.)
• Flash Point: 174.2 °F; 79 °C
• Density: 1.03 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.415; n20/D 1.415(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (GC); 95%; 95+%
• Grade: purum
• Impurities: 5% dimethyl malonate
• Linear Formula: CH3OCOCH2COOC(CH3)3

DETAILS

MP Biomedicals - 05214919

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 360015

Packaging
1, 10 mL in glass bottle

Sigma Aldrich - 63310

Caution
may discolor to yellow on storage
General description
rest mainly dimethyl malonate