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6303-75-9 molecular structure
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2-pentylpyrazine

ChemBase ID: 176352
Molecular Formular: C9H14N2
Molecular Mass: 150.22086
Monoisotopic Mass: 150.11569846
SMILES and InChIs

SMILES:
n1ccncc1CCCCC
Canonical SMILES:
CCCCCc1cnccn1
InChI:
InChI=1S/C9H14N2/c1-2-3-4-5-9-8-10-6-7-11-9/h6-8H,2-5H2,1H3
InChIKey:
KNDDHUQSPNJCKY-UHFFFAOYSA-N

Cite this record

CBID:176352 http://www.chembase.cn/molecule-176352.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-pentylpyrazine
IUPAC Traditional name
2-pentylpyrazine
Synonyms
2-Pentylpyrazine
(1-Pentyl)pyrazine
Amylpyrazine
NSC 42876
Pentylpyrazine
n-Amylpyrazine
1-Pyrazinylpentane
2-n-Pentylpyrazine
2-正戊基吡嗪
CAS Number
6303-75-9
EC Number
228-604-1
MDL Number
MFCD00014614
Beilstein Number
508952
PubChem SID
164232262
PubChem CID
80551

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 80551 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7034904  LogD (pH = 7.4) 1.7035127 
Log P 1.703513  Molar Refractivity 44.7656 cm3
Polarizability 17.67068 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Yellowish Oil expand Show data source
Boiling Point
218°C expand Show data source
Flash Point
81°C(178°F) expand Show data source
Density
0.95 expand Show data source
Refractive Index
1.4900 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H227 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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