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93952-13-7 molecular structure
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1,2-dioctyl (2H4)benzene-1,2-dicarboxylate

ChemBase ID: 145564
Molecular Formular: C24H38O4
Molecular Mass: 390.55612
Monoisotopic Mass: 390.2770097
SMILES and InChIs

SMILES:
c1ccc(c(c1)C(=O)OCCCCCCCC)C(=O)OCCCCCCCC
Canonical SMILES:
CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
InChI:
InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
InChIKey:
MQIUGAXCHLFZKX-UHFFFAOYSA-N

Cite this record

CBID:145564 http://www.chembase.cn/molecule-145564.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-dioctyl (2H4)benzene-1,2-dicarboxylate
IUPAC Traditional name
1,2-dioctyl (2H4)phthalate
Synonyms
Dioctyl phthalate-3,4,5,6-d4
邻苯二甲酸二辛酯-3,4,5,6-d4
CAS Number
93952-13-7
MDL Number
MFCD00144150
PubChem SID
24872434
162239769
24861012
PubChem CID
16212237

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16212237 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.184547  LogD (pH = 7.4) 8.184547 
Log P 8.184547  Molar Refractivity 114.6638 cm3
Polarizability 44.976322 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds 18  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-50 °C(lit.) expand Show data source
Boiling Point
384 °C(lit.) expand Show data source
Flash Point
109 °C expand Show data source
228.2 °F expand Show data source
Density
0.991 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.486(lit.) expand Show data source
Mass Shift
M+4 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Grade
analytical standard, for environmental analysis expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 394.53 by atom % calculation expand Show data source
Linear Formula
C6D4[CO2CH2(CH2)6CH3]2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 488887 external link
Packaging
100 mg in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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