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85392-86-5 molecular structure
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1,12-bis(6-methylheptyl) dodecanedioate

ChemBase ID: 150804
Molecular Formular: C28H54O4
Molecular Mass: 454.72596
Monoisotopic Mass: 454.40221021
SMILES and InChIs

SMILES:
CC(C)CCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCC(C)C
Canonical SMILES:
CC(CCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCC(C)C)C
InChI:
InChI=1S/C28H54O4/c1-25(2)19-13-11-17-23-31-27(29)21-15-9-7-5-6-8-10-16-22-28(30)32-24-18-12-14-20-26(3)4/h25-26H,5-24H2,1-4H3
InChIKey:
SKVONPNVOSXTBD-UHFFFAOYSA-N

Cite this record

CBID:150804 http://www.chembase.cn/molecule-150804.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,12-bis(6-methylheptyl) dodecanedioate
IUPAC Traditional name
1,12-bis(6-methylheptyl) dodecanedioate
Synonyms
Diisooctyl dodecanedioate
十二烷二酸二异辛酯
CAS Number
85392-86-5
EC Number
286-937-8
MDL Number
MFCD00674046
PubChem SID
162244964
PubChem CID
22236712

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
460257 external link Add to cart Please log in.
Data Source Data ID
PubChem 22236712 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 9.339103  LogD (pH = 7.4) 9.339103 
Log P 9.339103  Molar Refractivity 134.3336 cm3
Polarizability 53.834755 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds 25  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
hexane, toluene, ethanol and acetone: soluble expand Show data source
water and propylene glycol: insoluble expand Show data source
Boiling Point
>260 °C(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
0.91 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.453(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
Grade
technical grade expand Show data source
Linear Formula
C8H17O2C(CH2)10CO2C8H17 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 460257 external link
Application
Plasticizer
Packaging
100 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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