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84-75-3 molecular structure
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1,2-dihexyl benzene-1,2-dicarboxylate

ChemBase ID: 77805
Molecular Formular: C20H30O4
Molecular Mass: 334.4498
Monoisotopic Mass: 334.21440944
SMILES and InChIs

SMILES:
O=C(c1c(cccc1)C(=O)OCCCCCC)OCCCCCC
Canonical SMILES:
CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC
InChI:
InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3
InChIKey:
KCXZNSGUUQJJTR-UHFFFAOYSA-N

Cite this record

CBID:77805 http://www.chembase.cn/molecule-77805.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-dihexyl benzene-1,2-dicarboxylate
IUPAC Traditional name
di-n-hexyl phthalate
Synonyms
Di(hex-1-yl) benzene-1,2-dicarboxylate
Di(hex-1-yl) phthalate
Phthalic acid di-n-hexyl ester
Di-n-hexyl phthalate
邻苯二甲酸二正己酯
CAS Number
84-75-3
EC Number
201-559-5
MDL Number
MFCD00043720
PubChem SID
162042670
PubChem CID
6786

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6786 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.4062724  LogD (pH = 7.4) 6.4062724 
Log P 6.4062724  Molar Refractivity 96.2598 cm3
Polarizability 37.582756 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds 14  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
185-187°C/0.5mm expand Show data source
185-187°C/0.5mm expand Show data source
Flash Point
177°C expand Show data source
Density
1.01 expand Show data source
Refractive Index
1.4870 expand Show data source
Storage Warning
Irritant/Teratogenic expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
UN3082 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
III expand Show data source
Risk Statements
61-62-50 expand Show data source
Safety Statements
53-20-23-36/37/39-45-57 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS09 expand Show data source
GHS Hazard statements
H360-H400 expand Show data source
GHS Precautionary statements
P281-P273-P308+P313-P391-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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