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4628-12-0 molecular structure
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dibutyl propylphosphonate

ChemBase ID: 74891
Molecular Formular: C11H25O3P
Molecular Mass: 236.288161
Monoisotopic Mass: 236.15413129
SMILES and InChIs

SMILES:
P(=O)(OCCCC)(CCC)OCCCC
Canonical SMILES:
CCCP(=O)(OCCCC)OCCCC
InChI:
InChI=1S/C11H25O3P/c1-4-7-9-13-15(12,11-6-3)14-10-8-5-2/h4-11H2,1-3H3
InChIKey:
XCUMIEFHVASVMQ-UHFFFAOYSA-N

Cite this record

CBID:74891 http://www.chembase.cn/molecule-74891.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dibutyl propylphosphonate
IUPAC Traditional name
dibutyl propylphosphonate
Synonyms
Dibutyl(1-propyl)phosphonate
CAS Number
4628-12-0
MDL Number
MFCD00041391
PubChem SID
162039809
PubChem CID
99440

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR10679 external link Add to cart Please log in.
Data Source Data ID
PubChem 99440 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2837415  LogD (pH = 7.4) 3.2837415 
Log P 3.2837415  Molar Refractivity 63.2862 cm3
Polarizability 25.663212 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds 10  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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