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109-31-9 molecular structure
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1,9-dihexyl nonanedioate

ChemBase ID: 111758
Molecular Formular: C21H40O4
Molecular Mass: 356.5399
Monoisotopic Mass: 356.29265976
SMILES and InChIs

SMILES:
CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC
Canonical SMILES:
CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC
InChI:
InChI=1S/C21H40O4/c1-3-5-7-14-18-24-20(22)16-12-10-9-11-13-17-21(23)25-19-15-8-6-4-2/h3-19H2,1-2H3
InChIKey:
MJOKHGMXPJXFTG-UHFFFAOYSA-N

Cite this record

CBID:111758 http://www.chembase.cn/molecule-111758.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,9-dihexyl nonanedioate
IUPAC Traditional name
dihexyl adipate
Synonyms
Dihexyl azelate
DI-n-HEXYL AZELATE
壬二酸二己酯
CAS Number
109-31-9
EC Number
203-664-1
MDL Number
MFCD00048885
PubChem SID
24868370
162097102
PubChem CID
7985

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7985 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.542221  LogD (pH = 7.4) 6.542221 
Log P 6.542221  Molar Refractivity 102.2314 cm3
Polarizability 40.93455 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds 20  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
181°C expand Show data source
Boiling Point
282 °C(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
0.93 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.444(lit.) expand Show data source
RTECS
CM2100000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
65% expand Show data source
Grade
technical grade expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH2[(CH2)3CO2(CH2)5CH3]2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05220814 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 447889 external link
Other Notes
Remainder dihexyl esters of alkane carboxylic acids
Packaging
250 mL in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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