methyl 4-methylpent-2-enoate

• ChemBase ID: 91029
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: O(C(=O)/C=C/C(C)C)C
• Canonical SMILES: COC(=O)/C=C/C(C)C
• InChI: InChI=1S/C7H12O2/c1-6(2)4-5-7(8)9-3/h4-6H,1-3H3
• InChIKey: YVOAQDZUARKSRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methylpent-2-enoate; methyl (2E)-4-methylpent-2-enoate
• IUPAC Traditional name: methyl 4-methylpent-2-enoate; methyl (2E)-4-methylpent-2-enoate
• Synonyms: Methyl 4-methyl-2-pentenoate; 4-Methyl-2-pentenoic acid methyl ester; Methyl 4-methyl-2-pentenoate; 4-甲基-2-戊酸甲酯

Database IDs

• CAS Number: 50652-78-3
• EC Number: 000-000-0
• MDL Number: MFCD00137612
• Beilstein Number: 1744872
• PubChem SID: 162077733
• PubChem CID: 5362843

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0303974
• LogD (pH = 7.4): 2.0303974
• Log P: 2.0303974
• Molar Refractivity: 36.8836 cm^3
• Polarizability: 14.1462145 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 74-75°C/46mm
• Flash Point: 47°C(116°F)
• Refractive Index: 1.4305

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN3272
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 97%