Pyrazine, 2-butyl-3,5-dimethyl-
Basic information
- CAS
50888-63-6- Standard SMILES
CCCCc1ncc(C)nc1C- InChIKey
CSGGOEBNSRAFPU-UHFFFAOYSA-N- Molecular formula
- C10H16N2
- Average molar mass
- 164.25 g/mol
- Monoisotopic mass
- 164.13134852
Overview
2-butyl-3,5-dimethylpyrazine is a member of the class of pyrazines that is pyrazine substituted by butyl, methyl, and methyl groups at positions 2, 3, and 5, respectively. It has a role as a pheromone, a plant metabolite and a bacterial metabolite.
Names & identifiers
- Preferred name
- Pyrazine, 2-butyl-3,5-dimethyl-
- IUPAC
- 2-butyl-3,5-dimethylpyrazine
- English name
- 2-butyl-3,5-dimethylpyrazine
- Molecular formula
- C10H16N2
- Molecular weight
- 164.25
Names & synonyms
Pyrazine, 2-butyl-3,5-dimethyl-RefChem:8704302-Butyl-3,5-dimethylpyrazine50888-63-6EINECS 256-830-02,6-dimethyl-3-butylpyrazine3,5-Dimethyl-2-butylpyrazine3-Butyl-2,6-dimethylpyrazineSCHEMBL7158583DTXSID701989082-Butyl-3,5-dimethylpyrazine #CHEBI:234045
Show more names
AKOS006272106DB-260867NS00032166
Database identifiers
- CAS
50888-63-6- PubChem CID
- 528127
- DTXSID
DTXSID70198908- ChEBI
CHEBI:234045- EC Number
- 256-830-0
- Nikkaji
- J101.511G
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 25.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 125
Physicochemical properties
- Boiling point
- 229.7 · 229.7±35.0 °C(Predicted)
- Density
- 0.942 · 0.942±0.06 g/cm3(Predicted)
- pka
- 2.72 · 2.72±0.10(Predicted)
- Odor
- 0.1 %inpropylene · at 0.10%inpropylene glycol. sweet earthy
- LogP
- 2.476 · 2.476 (est)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationPyrazine, 2-butyl-3,5-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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