Methyl isovalerate (C6H12O2)

Methyl isovalerate presents a C6 framework (formula C6H12O2, CAS 556-24-1). ChemicalHelper Reaction can propose ranked disconnections for Methyl isovalerate from the SMILES COC(=O)CC(C)C.

Target: Methyl isovalerate
CAS: 556-24-1
Formula: C6H12O2
Approx. MW: 116.16
SMILES: COC(=O)CC(C)C
PubChem CID: 11160
Approx. carbons: C6

Methyl isovalerate structure

Properties

IUPAC name: methyl 3-methylbutanoate
Common names: Methyl isovalerate; Methyl 3-methylbutanoate; 556-24-1; Butanoic acid, 3-methyl-, methyl ester; FEMA No. 2753; Methyl isovalerate (natural); EINECS 209-117-3; Methyl iso-valerate; isopentanoic acid methyl ester; BRN 1699922
Molecular weight: 116.16
Exact mass: 116.08
InChIKey: OQAGVSWESNCJJT-UHFFFAOYSA-N
Boiling point: 114.00 to 115.00 °C. @ 760.00 mm Hg
Density: 0.852-0.857

View on PubChem

Methyl isovalerate 1H / 13C NMR spectrum →

FAQ

What is the chemical formula of Methyl isovalerate?

Methyl isovalerate has molecular formula C6H12O2. Molecular weight about 116.16 g·mol⁻¹.

What is the CAS number of Methyl isovalerate?

The CAS Registry Number for Methyl isovalerate is 556-24-1.

Run AI retrosynthesis for Methyl isovalerate Target catalog AI tools overview

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Related targets

Similar compounds

2-Ethylbutyric Acid 2-Hydroxycyclohexanol 3-(2-methoxyethoxy)prop-1-ene 4-Ethoxy-2-butanone 4-Hydroxyhexan-3-one 4-Methylvaleric acid

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References & tools

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