Diacetone alcohol (C6H12O2)

Diacetone alcohol (C6H12O2; CAS 123-42-2) is a practical retrosynthesis target. Diacetone alcohol presents a C6 framework. Open AI route search in one click below.

Target: Diacetone alcohol
CAS: 123-42-2
Formula: C6H12O2
Approx. MW: 116.16
SMILES: CC(=O)CC(C)(C)O
PubChem CID: 31256
Approx. carbons: C6

Diacetone alcohol structure

Properties

IUPAC name: 4-hydroxy-4-methylpentan-2-one
Common names: Diacetone alcohol; 4-HYDROXY-4-METHYL-2-PENTANONE; 123-42-2; 4-Hydroxy-4-methylpentan-2-one; Diacetonalkohol; Diketone alcohol; Diacetonalcohol; Tyranton; Acetonyldimethylcarbinol; Pyranton A
Molecular weight: 116.16
Exact mass: 116.08
InChIKey: SWXVUIWOUIDPGS-UHFFFAOYSA-N
Melting point: -45 °F (USCG, 1999)
Boiling point: 328 °F at 760 mmHg (USCG, 1999)
Density: 0.938 at 68 °F (USCG, 1999) - Less dense than water; will float

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Diacetone alcohol 1H / 13C NMR spectrum →

FAQ

What is the chemical formula of Diacetone alcohol?

Diacetone alcohol has molecular formula C6H12O2. Molecular weight about 116.16 g·mol⁻¹.

What is the CAS number of Diacetone alcohol?

The CAS Registry Number for Diacetone alcohol is 123-42-2.

Run AI retrosynthesis for Diacetone alcohol Target catalog AI tools overview

Start from this SMILES and explore AI retrosynthesis routes for C6H12O2.

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.