Isoamyl isobutyrate (C9H18O2)

Looking for routes to Isoamyl isobutyrate? Isoamyl isobutyrate presents a C9 framework. Use the planner with prefilled SMILES, or copy CC(C)CCOC(=O)C(C)C (CAS 2050-01-3).

Target: Isoamyl isobutyrate
CAS: 2050-01-3
Formula: C9H18O2
Approx. MW: 158.24
SMILES: CC(C)CCOC(=O)C(C)C
PubChem CID: 519786
Approx. carbons: C9

Isoamyl isobutyrate structure

Properties

IUPAC name: 3-methylbutyl 2-methylpropanoate
Common names: Isoamyl isobutyrate; Isopentyl isobutyrate; 2050-01-3; 3-Methylbutyl 2-methylpropanoate; Propanoic acid, 2-methyl-, 3-methylbutyl ester; 3-Methylbutyl isobutyrate; Isoamyl 2-methylpropanoate; Isobutyric acid, isopentyl ester; Isopentyl 2-methylpropanoate; 3-Methyl-1-butyl isobutyrate
Molecular weight: 158.24
Exact mass: 158.13
InChIKey: VFTGLSWXJMRZNB-UHFFFAOYSA-N
Boiling point: 168.00 to 171.00 °C. @ 760.00 mm Hg

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Isoamyl isobutyrate 1H / 13C NMR spectrum →

FAQ

What is the chemical formula of Isoamyl isobutyrate?

Isoamyl isobutyrate has molecular formula C9H18O2. Molecular weight about 158.24 g·mol⁻¹.

What is the CAS number of Isoamyl isobutyrate?

The CAS Registry Number for Isoamyl isobutyrate is 2050-01-3.

Run AI retrosynthesis for Isoamyl isobutyrate Target catalog AI tools overview

Start from this SMILES and explore AI retrosynthesis routes for C9H18O2.

Related targets

Similar compounds

Amyl butyrate Ethyl Heptanoate Isoamyl butyrate Kyowanoic n Methyl 2-ethylhexanoate Nonanoic Acid

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References & tools

ChemicalTool Reaction — AI retrosynthesis with optional library evidence.
PubChem — compound identifiers and structure depictions (NIH/NCBI).
Related: AiZynthFinder / synthesis planning literature for computer-aided retrosynthesis.