ethyl 3-methylpentanoate

• ChemBase ID: 295521
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: CCC(C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(CC)C
• InChI: InChI=1S/C8H16O2/c1-4-7(3)6-8(9)10-5-2/h7H,4-6H2,1-3H3
• InChIKey: TXAWGHYFBQBVNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-methylpentanoate
• IUPAC Traditional name: ethyl 3-methylpentanoate
• Synonyms: Ethyl 3-methylpentanoate; 3-Methylvaleric acid ethyl esterer; Ethyl 3-methylvalerate; 3-甲基戊酸乙酯

Database IDs

• CAS Number: 5870-68-8
• EC Number: 227-524-4
• MDL Number: MFCD00041390
• PubChem SID: 180681052
• PubChem CID: 560255

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1560485
• LogD (pH = 7.4): 2.1560485
• Log P: 2.1560485
• Molar Refractivity: 40.5389 cm^3
• Polarizability: 16.228813 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 158°C
• Flash Point: 45°C(113°F)
• Density: 0.87
• Refractive Index: 1.4070

Safety Information

• UN Number: UN3272
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• 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: 98%