2,4-dihydro-4,4,5-trimethyl-3H-pyrazol-3-one
Basic information
- CAS
3201-20-5- Standard SMILES
CC1=NNC(=O)C1(C)C- InChIKey
OYYADIVZIRDZGB-UHFFFAOYSA-N- Molecular formula
- C6H10N2O
- Average molar mass
- 126.16 g/mol
- Monoisotopic mass
- 126.07931295
Names & identifiers
- Preferred name
- 2,4-dihydro-4,4,5-trimethyl-3H-pyrazol-3-one
- IUPAC
- 3,4,4-trimethyl-1H-pyrazol-5-one
- English name
- 2,4-dihydro-4,4,5-trimethyl-3H-pyrazol-3-one
- Molecular formula
- C6H10N2O
- Molecular weight
- 126.16
Names & synonyms
3201-20-52,4-Dihydro-4,4,5-trimethyl-3H-pyrazol-3-one8MTQ4J09PYNSC-131072DTXSID80185849RefChem:1059741DTXCID70108340221-705-13,4,4-Trimethyl-1H-pyrazol-5(4H)-one3,4,4-trimethyl-1H-pyrazol-5-one4,4,5-trimethyl-2,4-dihydro-3h-pyrazol-3-one3,4,4-trimethyl-4,5-dihydro-1H-pyrazol-5-one
Show more names
3,4,4-Trimethyl-1H-pyrazole-5(4H)-one
EINECS 221-705-1NSC1310722-Pyrazolin-5-one, 3,4,4-trimethyl-UNII-8MTQ4J09PY3,4-Trimethyl-5-pyrazolone3H-Pyrazol-3-one,2,4-dihydro-4,4,5-trimethyl-3H-Pyrazol-3-one, 2,4-dihydro-4,4,5-trimethyl-3,4,4-Trimethyl-5-pyrazolone
Database identifiers
- CAS
3201-20-5- PubChem CID
- 76665
- DTXSID
DTXSID80185849- UNII
- 8MTQ4J09PY
- EC Number
- 221-705-1
- Nikkaji
- J116.934C
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 41.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 181
Physicochemical properties
- Melting point
- 109.5 °C · 109.5 °C
- Density
- 1.14 · 1.14±0.1 g/cm3(Predicted)
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 13.18 · 13.18±0.60(Predicted)
- Appearance
- White to off-white Solid
- FDA UNII
- 8 MTQ4J09PY · 8MTQ4J09PY
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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