Basic information
- CAS
29460-92-2- Standard SMILES
CC(C)Cc1cnccn1- InChIKey
YAIMUUJMEBJXAA-UHFFFAOYSA-N- Molecular formula
- C8H12N2
- Average molar mass
- 136.19 g/mol
- Monoisotopic mass
- 136.10004839
Overview
2-Isobutylpyrazine has been reported in Coffea arabica with data available.
Names & identifiers
- Preferred name
- Pyrazine, (2-methylpropyl)-
- IUPAC
- 2-(2-methylpropyl)pyrazine
- English name
- 2-Isobutylpyrazine
- Molecular formula
- C8H12N2
- Molecular weight
- 136.19
Names & synonyms
Pyrazine, (2-methylpropyl)-RefChem:8704142-ISOBUTYLPYRAZINE29460-92-22-(2-methylpropyl)pyrazineIsobutylpyrazine(2-Methylpropyl)pyrazineMFCD001561502-Isobutyl pyrazineEINECS 249-647-2SCHEMBL230691SCHEMBL510583
Show more names
Pyrazine, 2-(2-methylpropyl)-2-ISOBUTYLPYRAZINE ISO 9001：2015 REACH
CHEMBL317788SCHEMBL4685179SCHEMBL11786676SCHEMBL17103307SCHEMBL17103661SCHEMBL29364563DTXSID80183668AKOS006227754
Database identifiers
- CAS
29460-92-2- PubChem CID
- 34591
- DTXSID
DTXSID80183668- ChEMBL
CHEMBL317788- EC Number
- 249-647-2
- Nikkaji
- J250.853B
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 25.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 91.3
Physicochemical properties
- Boiling point
- 190.8 · 190.8±20.0 °C(Predicted)
- Density
- 0.958 · 0.958±0.06 g/cm3(Predicted)
- refractive index
- 1.4875 · 1.4875
- storage temp.
- 2 · 2-8°C
- pka
- 1.5 · 1.50±0.10(Predicted)
- Odor
- 1 % · at 1.00 % in dipropylene glycol. green vegetable fruity
- Odor Type
- green
- Henry's Law Constant
- 2 · 2.0×100 mol/(m3Pa) at 25℃, Buttery et al. (1971)
- LogP
- 1.715 · 1.715 (est)
- CAS DataBase Reference
- 29460 · 29460-92-2(CAS DataBase Reference)
- Safety Statements
- 24 · 24/25
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-methylpropyl)-: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- safety_code
- 24/25
Chemistry & industry
Suppliers20 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
淄博丽硕化工贸易有限公司13853320569 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
越林试剂021-62960152 · [email protected]
安徽科迪达化工有限公司0554-2106669 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
广东翁江化学试剂有限公司0751-2886750 13927877953 · [email protected]
山东小野化学股份有限公司0539-6362799 20）
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
南京克罗托鲁宁医药科技有限公司13382066392
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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