butan-2-yl 2-methylbut-2-enoate

• ChemBase ID: 137386
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: CCC(C)OC(=O)/C(=C/C)/C
• Canonical SMILES: CCC(OC(=O)/C(=C/C)/C)C
• InChI: InChI=1S/C9H16O2/c1-5-7(3)9(10)11-8(4)6-2/h5,8H,6H2,1-4H3
• InChIKey: UKJTZSWULQNVJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butan-2-yl 2-methylbut-2-enoate
• IUPAC Traditional name: sec-butyl 2-methylbut-2-enoate
• Synonyms: sec-Butyl tiglate; 惕各酸仲丁酯

Database IDs

• CAS Number: 28127-58-4
• MDL Number: MFCD00075196
• PubChem SID: 24860821; 162231649
• PubChem CID: 6378649

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9902656
• LogD (pH = 7.4): 2.9902656
• Log P: 2.9902656
• Molar Refractivity: 45.7825 cm^3
• Polarizability: 17.827818 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84.5 °C/27 mmHg(lit.)
• Flash Point: 150.8 °F; 66 °C
• Density: 0.889 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.435(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Linear Formula: CH3CH=C(CH3)CO2CH(CH3)C2H5