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27043-05-6 molecular structure
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2-ethyl-3,5-dimethylpyrazine; 3-ethyl-2,5-dimethylpyrazine

ChemBase ID: 148129
Molecular Formular: C16H24N4
Molecular Mass: 272.38856
Monoisotopic Mass: 272.20009679
SMILES and InChIs

SMILES:
CCc1c(ncc(n1)C)C.CCc1c(nc(cn1)C)C
Canonical SMILES:
CCc1nc(C)cnc1C.CCc1ncc(nc1C)C
InChI:
InChI=1S/2C8H12N2/c1-4-8-7(3)10-6(2)5-9-8;1-4-8-7(3)9-5-6(2)10-8/h2*5H,4H2,1-3H3
InChIKey:
BOFLOMVCGPWPQC-UHFFFAOYSA-N

Cite this record

CBID:148129 http://www.chembase.cn/molecule-148129.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethyl-3,5-dimethylpyrazine; 3-ethyl-2,5-dimethylpyrazine
IUPAC Traditional name
2-ethyl-3,5-dimethylpyrazine; 3-ethyl-2,5-dimethylpyrazine
Synonyms
2-Ethyl-3(5 or 6)-dimethylpyrazine, mixture of isomers
CAS Number
27043-05-6
PubChem SID
162242306
24901491
PubChem CID
16220104
FEMA ID
3149
Council of Europe Number
2246
Flavis Number
14.1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
W314900 external link Add to cart Please log in.
Data Source Data ID
PubChem 16220104 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.63243264  LogD (pH = 7.4) 0.6325459 
Log P 0.6325473  Molar Refractivity 40.1456 cm3
Polarizability 15.670793 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
180-181 °C(lit.) expand Show data source
Flash Point
156.2 °F expand Show data source
69 °C expand Show data source
Density
0.965 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5015(lit.) expand Show data source
Organoleptic
almond; beef; caramel; cheese; corn; coffee; tobacco; woody; earthy expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥95% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
Empirical Formula (Hill Notation)
C8H12N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W314900 external link
Biochem/physiol Actions
Taste at 5 ppm
Other Notes
Natural occurrence: Burley and Virginia tobacco, cocoa, coffee, cooked beef, peanut, Swiss cheese.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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