Isoamyl isovalerate

• CAS: 659-70-1
• Catalog Number: ACM659701
• Category: Other Products
• Molecular Weight: 172.26
• Molecular Formula: C10H20O2
• Synonyms: Isopentyl isopentanoate
• IUPAC Name: 3-Methylbutyl 3-methylbutanoate
• Canonical SMILES: CC(C)CCOC(=O)CC(C)C
• InChI: InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3
• InChI Key: XINCECQTMHSORG-UHFFFAOYSA-N
• Boiling Point: 192-193 °C
• Melting Point: -58.15 °C
• Flash Point: 152 °F
• Density: 0.854 g/mL at 25 °C(lit.)
• Solubility: water, 44.59 mg/L @ 25 °C (est)
• Appearance: Colorless to yellowish transparent liquid
• Assay: 0.98
• EC Number: 211-536-1
• Exact Mass: 172.146329876
• MDL Number: MFCD00048369
• Monoisotopic Mass: 172.146329876
• Packaging: 1 kg
• Physical State: Liquid
• Refractive Index: n20/D 1.412(lit.)
• Storage Conditions: Dry place,Room Temperature
• Topological Polar Surface Area: 26.3 Ų

Synthetic Use

Upstream Synthesis Route 1

• 507-40-4
• 123-51-3

• 659-70-1

Reference: [1]Grob; Schmid
[Helvetica Chimica Acta, 1953, vol. 36, p. 1763,1769]

Upstream Synthesis Route 2

• 544-01-4

• 659-70-1

Reference: [1]Fischer,F.G.
[Justus Liebigs Annalen der Chemie, 1929, vol. 476, p. 243]

Upstream Synthesis Route 3

• 123-51-3

• 659-70-1

Reference: [1]Kajigaeshi, Shoji; Nakagawa, Takashi; Nagasaki, Noritaka; Yamasaki, Hiromochi; Fujisaki, Shizuo
[Bulletin of the Chemical Society of Japan, 1986, vol. 59, # 3, p. 747 - 750]