tert-butyl but-2-enoate

• ChemBase ID: 141619
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C/C=C/C(=O)OC(C)(C)C
• Canonical SMILES: C/C=C/C(=O)OC(C)(C)C
• InChI: InChI=1S/C8H14O2/c1-5-6-7(9)10-8(2,3)4/h5-6H,1-4H3
• InChIKey: QHSPZGZEUDEIQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl but-2-enoate
• IUPAC Traditional name: tert-butyl but-2-enoate
• Synonyms: Crotonsäure-tert.-butylester; tert-Butyl (E)-2-butenoate; tert-Butyl crotonate; (E)-2-丁烯酸叔丁酯; 巴豆酸叔丁酯

Database IDs

• CAS Number: 79218-15-8
• MDL Number: MFCD00059055
• PubChem SID: 162235853
• PubChem CID: 5463127

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3527694
• LogD (pH = 7.4): 2.3527694
• Log P: 2.3527694
• Molar Refractivity: 41.5396 cm^3
• Polarizability: 15.986376 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 23 °C; 73.4 °F
• Refractive Index: n20/D 1.425

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 10-41
• Safety Statements: 26-39
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C8H14O2

DETAILS

Sigma Aldrich - 688711

Packaging
1, 10 mL in glass bottle