Basic information
- CAS
16002-19-0- Standard SMILES
CC(C=O)C=O- InChIKey
VXYSFSCCSQAYJV-UHFFFAOYSA-N- Molecular formula
- C4H6O2
- Average molar mass
- 86.09 g/mol
- Monoisotopic mass
- 86.03677943
Overview
structure given in first source
Names & identifiers
- Preferred name
- Methylmalondialdehyde
- IUPAC
- 2-methylpropanedial
- English name
- methylmalondialdehyde
- Molecular formula
- C4H6O2
- Molecular weight
- 86.09
Names & synonyms
Methylmalondialdehyde2-methylpropanedial16002-19-0Propanedial, methyl-N9Y140NWK2NSC-162796DTXSID50166786RefChem:158253DTXCID5089277methylmalonaldehyde2-methylmalonaldehydePropanedial, 2-methyl-
Show more names
2-Methyl-1,3-propanedione
methylpropanedial2-Methyl-PropanedialNSC 162796UNII-N9Y140NWK2MALONALDEHYDE, METHYL-SCHEMBL121159SCHEMBL812256SCHEMBL6200192
Database identifiers
- CAS
16002-19-0- PubChem CID
- 98735
- DTXSID
DTXSID50166786- UNII
- N9Y140NWK2
- Nikkaji
- J427.477F
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 50.6
Experimental & physicochemical properties
SpringerMaterials PropertiesMolecular structure
Physicochemical properties
- Melting point
- 89 · 89-90 °C
- Boiling point
- 79 · 79-85 °C(Press: 3 Torr)
- Density
- 0.961 · 0.961±0.06 g/cm3(Predicted)
- pka
- 5.54 · 5.54±0.10(Predicted)
- Henry's Law Constant
- 6.5 · 6.5×101 mol/(m3Pa) at 25℃, Wang et al. (2017)
- FDA UNII
- 9 Y140NWK2 · N9Y140NWK2
Chemistry & industry
Suppliers1 total
BOC Sciences+1-631-485-4226 · [email protected]
Related reactions
1 records
Compound notes
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