2-methylpropyl but-3-enoate

• ChemBase ID: 248802
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C(=O)(OCC(C)C)CC=C
• Canonical SMILES: C=CCC(=O)OCC(C)C
• InChI: InChI=1S/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h4,7H,1,5-6H2,2-3H3
• InChIKey: RLCJPGSPFOFWPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl but-3-enoate
• IUPAC Traditional name: 2-methylpropyl but-3-enoate
• Synonyms: 2-methylpropyl but-3-enoate; 3-Butenoic acid isobutyl ester; Isobutyl 3-butenoate; Isobutyl vinylacetate; 乙烯基乙酸异丁酯

Database IDs

• CAS Number: 24342-03-8
• EC Number: 401-170-2
• MDL Number: MFCD00080434
• Beilstein Number: 4957274
• PubChem SID: 164304712
• PubChem CID: 528715

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.007968
• LogD (pH = 7.4): 2.007968
• Log P: 2.007968
• Molar Refractivity: 40.429 cm^3
• Polarizability: 15.986376 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 50-51°C/15mm
• Flash Point: 47°C(116°F)
• Density: 0.890
• Refractive Index: 1.4165
• Hydrophobicity(logP): 2.413

Safety Information

• UN Number: UN3272
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• Safety Statements: 2
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 95%; 97%