(3,5,5-trimethyl-4H-pyrazol-3-yl) acetate
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Basic information
- CAS
37696-47-2- Standard SMILES
CC(=O)OC1(C)CC(C)(C)N=N1- InChIKey
PORAUZXCEMXSPR-UHFFFAOYSA-N- Molecular formula
- C8H14N2O2
- Average molar mass
- 170.21 g/mol
- Monoisotopic mass
- 170.10552769
Names & identifiers
- Preferred name
- (3,5,5-trimethyl-4H-pyrazol-3-yl) acetate
- IUPAC
- (3,5,5-trimethyl-4H-pyrazol-3-yl) acetate
- English name
- (3,5,5-trimethyl-4H-pyrazol-3-yl) acetate
- Molecular formula
- C8H14N2O2
- Molecular weight
- 170.21
Names & synonyms
(3,5,5-trimethyl-4H-pyrazol-3-yl) acetate37696-47-2NSC243003SCHEMBL3266309DTXSID80311404NSC-243003DB-2576443,5,5-Trimethyl-4,5-dihydro-3H-pyrazol-3-yl acetate3-acetoxy-3,5,5-trimethyl-1-pyrazoline3H-Pyrazol-3-ol, 4,5-dihydro-3,5,5-trimethyl-, 3-acetate
Database identifiers
- CAS
37696-47-2- PubChem CID
- 315938
- DTXSID
DTXSID80311404
Properties
Computed structural propertiesFilling in
- XLogP
- 1.2
- Topological polar surface area
- 51 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 235
Physicochemical properties
- Boiling point
- 184.8 · 184.8±29.0 °C(Predicted)
- Density
- 1.11 · 1.11±0.1 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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