Isoamyl butyrate (C9H18O2)

Isoamyl butyrate presents a C9 framework, an ester (formula C9H18O2, CAS 106-27-4). ChemicalTool Reaction can propose ranked disconnections for Isoamyl butyrate from the SMILES CCCC(=O)OCCC(C)C.

Target: Isoamyl butyrate
CAS: 106-27-4
Formula: C9H18O2
Approx. MW: 158.24
SMILES: CCCC(=O)OCCC(C)C
PubChem CID: 7795
Approx. carbons: C9

Isoamyl butyrate structure

Properties

IUPAC name: 3-methylbutyl butanoate
Common names: Isoamyl butyrate; Isopentyl butyrate; 106-27-4; 3-Methylbutyl butanoate; Butanoic acid, 3-methylbutyl ester; ISOPENTYL BUTANOATE; Isoamyl butanoate; 3-Methylbutyl butyrate; Butyric acid, isopentyl ester; Isoamyl-n-butyrate
Molecular weight: 158.24
Exact mass: 158.13
InChIKey: PQLMXFQTAMDXIZ-UHFFFAOYSA-N
Melting point: -73.2 °C
Boiling point: 179.00 °C. @ 760.00 mm Hg
Density: 0.861 - 0.866

View on PubChem

Isoamyl butyrate 1H / 13C NMR spectrum →

FAQ

What is the chemical formula of Isoamyl butyrate?

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

What is the CAS number of Isoamyl butyrate?

The CAS Registry Number for Isoamyl butyrate is 106-27-4.

Run AI retrosynthesis for Isoamyl butyrate Target catalog AI tools overview

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Related targets

Similar compounds

Ethyl Heptanoate Methyl 2-ethylhexanoate 1-Chloroethyl Cyclohexyl Carbonate 2-(2-Ethoxyethoxy)ethyl acrylate 2-Acetoxy-5-norbornene Cyclohexyl acrylate

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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.