methyl pent-2-enoate

• ChemBase ID: 91144
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: O(C(=O)/C=C/CC)C
• Canonical SMILES: CC/C=C/C(=O)OC
• InChI: InChI=1S/C6H10O2/c1-3-4-5-6(7)8-2/h4-5H,3H2,1-2H3
• InChIKey: MBAHGFJTIVZLFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl pent-2-enoate
• IUPAC Traditional name: methyl pent-2-enoate
• Synonyms: trans-1-(Methoxycarbonyl)but-1-ene; Methyl (2E)-penten-2-enoate; Methyl trans-pent-2-enoate 97%

Database IDs

• CAS Number: 15790-88-2
• MDL Number: MFCD00137611
• PubChem SID: 162077848
• PubChem CID: 5364718

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7433784
• LogD (pH = 7.4): 1.7433784
• Log P: 1.7433784
• Molar Refractivity: 32.335 cm^3
• Polarizability: 12.307829 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 142-145°C
• Flash Point: 16-26°C

Safety Information

• Storage Warning: Highly Flammable/Irritant/Store at -20oC