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101829-05-4 molecular structure
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ol

ChemBase ID: 136952
Molecular Formular: C23H46NO2
Molecular Mass: 368.61684
Monoisotopic Mass: 368.35285472
SMILES and InChIs

SMILES:
CCCCCCCCCC1(N(C(CO1)(C)C)[O])CCCCCCCCC
Canonical SMILES:
CCCCCCCCCC1(CCCCCCCCC)OCC(N1[O])(C)C
InChI:
InChI=1S/C23H46NO2/c1-5-7-9-11-13-15-17-19-23(24(25)22(3,4)21-26-23)20-18-16-14-12-10-8-6-2/h5-21H2,1-4H3
InChIKey:
LMFAKDOCBCXKIK-UHFFFAOYSA-N

Cite this record

CBID:136952 http://www.chembase.cn/molecule-136952.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ol
IUPAC Traditional name
tyrosine(.)
Synonyms
4,4-Dimethyl-2,2-dinonyl-3-oxazolidinyloxy, free radical
10-DOXYL-nonadecane, free radical
4,4-二甲基-2,2-二壬基-3-噁唑烷基氧基自由基
10-DOXYL-十九碳烷自由基
CAS Number
101829-05-4
MDL Number
MFCD00011486
PubChem SID
162231219
PubChem CID
45047080

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
293989 external link Add to cart Please log in.
Data Source Data ID
PubChem 45047080 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.074314  LogD (pH = 7.4) 8.074314 
Log P 8.074314  Molar Refractivity 111.493 cm3
Polarizability 44.794853 Å3 Polar Surface Area 12.47 Å2
Rotatable Bonds 16  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Refractive Index
n20/D 1.459(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Empirical Formula (Hill Notation)
C23H47NO2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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