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24168-70-5 molecular structure
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2-(butan-2-yl)-3-methoxypyrazine

ChemBase ID: 109567
Molecular Formular: C9H14N2O
Molecular Mass: 166.22026
Monoisotopic Mass: 166.11061308
SMILES and InChIs

SMILES:
CCC(C)c1nccnc1OC
Canonical SMILES:
CCC(c1nccnc1OC)C
InChI:
InChI=1S/C9H14N2O/c1-4-7(2)8-9(12-3)11-6-5-10-8/h5-7H,4H2,1-3H3
InChIKey:
QMQDJVIJVPEQHE-UHFFFAOYSA-N

Cite this record

CBID:109567 http://www.chembase.cn/molecule-109567.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(butan-2-yl)-3-methoxypyrazine
IUPAC Traditional name
2-methoxy-3-(sec-butyl)pyrazine
Synonyms
2-METHOXY-3-SEC-BUTYLPYRAZINE
2-sec-Butyl-3-methoxypyrazine
2-Methoxy-3-(1-methylpropyl)pyrazine
2-Methoxy-3-(1-methylpropyl)pyrazine
2-Methoxy-3-sec-butylpyrazine
3-sec-Butyl-2-methoxypyrazine
2-sec-Butyl-3-methoxypyrazine
2-(sec-Butyl)-3-Methoxypyrazine
2-sec-Butyl-3-methoxypyrazine
2-仲丁基-3-甲氧基吡嗪
2-甲氧基-3-(1-甲基丙基)吡嗪
2-仲丁基-3-甲氧基吡嗪
CAS Number
24168-70-5
EC Number
246-050-9
MDL Number
MFCD00006136
PubChem SID
24854599
162095174
24901703
PubChem CID
520098
FEMA ID
3433
Council of Europe Number
11300
Flavis Number
14.062

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7941389  LogD (pH = 7.4) 1.7941481 
Log P 1.7941482  Molar Refractivity 46.9148 cm3
Polarizability 18.346375 Å3 Polar Surface Area 35.01 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
Clear Colourless Oil expand Show data source
Boiling Point
50 °C/1 mmHg(lit.) expand Show data source
Flash Point
170.6 °F expand Show data source
77 °C expand Show data source
Density
0.996 g/mL at 25 °C expand Show data source
1 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.492(lit.) expand Show data source
Organoleptic
green; pepper; vegetable expand Show data source
Storage Condition
-20°C Freezer expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 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
≥98% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C9H14N2O expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05211622 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W343307 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle
Sigma Aldrich - 243116 external link
Packaging
1 g in glass bottle
Toronto Research Chemicals - B693285 external link
A compound contents in musts and wines from Vitis vinifera variety Cabernet Sauvignon.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Murray, K., et al.: J. Sci. Food Agric., 26, 973 (1975)
  • • Maga, J., et al.: Food Rev. Int., 8, 479 (1975)
  • • Allen, M., et al.: J. Agric. Food Chem., 43, 769 (1975)
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PATENTS

PATENTS

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INTERNET

INTERNET

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