tert-butyl but-3-enoate

• ChemBase ID: 142215
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: CC(C)(C)OC(=O)CC=C
• Canonical SMILES: C=CCC(=O)OC(C)(C)C
• InChI: InChI=1S/C8H14O2/c1-5-6-7(9)10-8(2,3)4/h5H,1,6H2,2-4H3
• InChIKey: NGASWKRTXGWPNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl but-3-enoate
• IUPAC Traditional name: tert-butyl but-3-enoate
• Synonyms: tert-Butyl vinylacetate; tert-Butyl 3-butenoate; 乙烯基乙酸叔丁酯; 3-丁烯酸叔丁酯

Database IDs

• CAS Number: 14036-55-6
• MDL Number: MFCD06411714
• PubChem SID: 24884425; 162236445
• PubChem CID: 639778

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8176246
• LogD (pH = 7.4): 1.8176246
• Log P: 1.8176246
• Molar Refractivity: 40.4904 cm^3
• Polarizability: 15.986376 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 31 °C; 87.8 °F
• Density: 0.877 g/mL at 20 °C
• Refractive Index: n20/D 1.413

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-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: ≥98.0% (GC)
• Empirical Formula (Hill Notation): C8H14O2

DETAILS

Sigma Aldrich - 65946

Packaging
1, 5 g in glass bottle