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1100273-14-0 molecular structure
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4-(nitrooxy)butyl butanoate

ChemBase ID: 53779
Molecular Formular: C8H15NO5
Molecular Mass: 205.2084
Monoisotopic Mass: 205.09502259
SMILES and InChIs

SMILES:
[N+](=O)([O-])OCCCCOC(=O)CCC
Canonical SMILES:
CCCC(=O)OCCCCO[N+](=O)[O-]
InChI:
InChI=1S/C8H15NO5/c1-2-5-8(10)13-6-3-4-7-14-9(11)12/h2-7H2,1H3
InChIKey:
YYJAHXNFALPURE-UHFFFAOYSA-N

Cite this record

CBID:53779 http://www.chembase.cn/molecule-53779.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(nitrooxy)butyl butanoate
IUPAC Traditional name
4-(nitrooxy)butyl butanoate
Synonyms
4-(Nitrooxy)butyl butanoate
CAS Number
1100273-14-0
MDL Number
MFCD18157662
PubChem SID
162058542
PubChem CID
25144184

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25144184 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8798248  LogD (pH = 7.4) 1.8798248 
Log P 1.8798248  Molar Refractivity 49.137 cm3
Polarizability 18.989597 Å3 Polar Surface Area 81.35 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
Oil expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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