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219628-01-0 molecular structure
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1,4-didodecyl-2,5-bis(prop-1-yn-1-yl)benzene

ChemBase ID: 141732
Molecular Formular: C36H58
Molecular Mass: 490.84572
Monoisotopic Mass: 490.45385186
SMILES and InChIs

SMILES:
CCCCCCCCCCCCc1cc(c(cc1C#CC)CCCCCCCCCCCC)C#CC
Canonical SMILES:
CCCCCCCCCCCCc1cc(C#CC)c(cc1C#CC)CCCCCCCCCCCC
InChI:
InChI=1S/C36H58/c1-5-9-11-13-15-17-19-21-23-25-29-35-31-34(28-8-4)36(32-33(35)27-7-3)30-26-24-22-20-18-16-14-12-10-6-2/h31-32H,5-6,9-26,29-30H2,1-4H3
InChIKey:
QCWGPRMXEPJPFN-UHFFFAOYSA-N

Cite this record

CBID:141732 http://www.chembase.cn/molecule-141732.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-didodecyl-2,5-bis(prop-1-yn-1-yl)benzene
IUPAC Traditional name
1,4-didodecyl-2,5-bis(prop-1-yn-1-yl)benzene
Synonyms
2,5-Didodecyl-1,4-di-1-propynylbenzene
2,5-双十二烷基-1,4-二-1-丙炔苯
CAS Number
219628-01-0
MDL Number
MFCD05865205
PubChem SID
24882818
162235966
PubChem CID
11340811

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
636983 external link Add to cart Please log in.
Data Source Data ID
PubChem 11340811 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 14.75513  LogD (pH = 7.4) 14.75513 
Log P 14.75513  Molar Refractivity 158.7086 cm3
Polarizability 63.393982 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 24  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
66-70 °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, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Empirical Formula (Hill Notation)
C36H58 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 636983 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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