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77916-77-9 molecular structure
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1,6-bis(nonan-5-yl) hexanedioate

ChemBase ID: 130942
Molecular Formular: C24H46O4
Molecular Mass: 398.61964
Monoisotopic Mass: 398.33960995
SMILES and InChIs

SMILES:
CCCCC(CCCC)OC(=O)CCCCC(=O)OC(CCCC)CCCC
Canonical SMILES:
CCCCC(OC(=O)CCCCC(=O)OC(CCCC)CCCC)CCCC
InChI:
InChI=1S/C24H46O4/c1-5-9-15-21(16-10-6-2)27-23(25)19-13-14-20-24(26)28-22(17-11-7-3)18-12-8-4/h21-22H,5-20H2,1-4H3
InChIKey:
VXQKWLPFTKRXCQ-UHFFFAOYSA-N

Cite this record

CBID:130942 http://www.chembase.cn/molecule-130942.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,6-bis(nonan-5-yl) hexanedioate
IUPAC Traditional name
1,6-bis(nonan-5-yl) hexanedioate
Synonyms
BBPA
Bis(1-butylpentyl) adipate
Adipic acid di-5-nonyl ester
Di(5-nonyl) adipate
二(5-壬基)己二酸酯
己二酸二-5-壬基酯
双(1-丁基戊基)己二酸酯
CAS Number
77916-77-9
EC Number
278-791-9
MDL Number
MFCD00042947
Beilstein Number
6572484
PubChem SID
24845234
162225220
PubChem CID
3018744

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3018744 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.9758472  LogD (pH = 7.4) 7.9758472 
Log P 7.9758472  Molar Refractivity 115.516 cm3
Polarizability 46.461414 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds 21  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
110 °C expand Show data source
230 °F expand Show data source
Density
0.910 g/mL at 20 °C(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 expand Show data source
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
≥98.0% expand Show data source
≥98.0% (GC) expand Show data source
Grade
Selectophore™ expand Show data source
Empirical Formula (Hill Notation)
C24H46O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 02150 external link
General description
Visit our Sensor Applications portal to learn more.
Other Notes
Plasticizer employed in polymeric membrane electrodes1,2
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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