tert-butyl propanoate

• ChemBase ID: 108514
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: CCC(=O)OC(C)(C)C
• Canonical SMILES: CCC(=O)OC(C)(C)C
• InChI: InChI=1S/C7H14O2/c1-5-6(8)9-7(2,3)4/h5H2,1-4H3
• InChIKey: JAELLLITIZHOGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl propanoate
• IUPAC Traditional name: tert-butyl propionate
• Synonyms: tert-BUTYL PROPIONATE; tert-Butyl propionate; 丙酸叔丁酯

Database IDs

• CAS Number: 20487-40-5
• MDL Number: MFCD00009304
• Beilstein Number: 1747857
• PubChem SID: 24855390; 162094674
• PubChem CID: 88561

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6770438
• LogD (pH = 7.4): 1.6770438
• Log P: 1.6770438
• Molar Refractivity: 35.8453 cm^3
• Polarizability: 14.389824 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-118.5 °C(lit.)
• Flash Point: 21 °C; 69.8 °F
• Density: 0.865 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.393; n20/D 1.393(lit.)

Safety Information

• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 10
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• 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 2

Product Information

• Purity: ≥98.5% (GC); 95+%; 99%
• Grade: puriss.
• Linear Formula: CH3CH2COOC(CH3)3

DETAILS

MP Biomedicals - 05207664

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 254525

Packaging
25, 100 g in glass bottle