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336625-80-0 molecular structure
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1,4-dioctyl-2,5-bis(prop-1-yn-1-yl)benzene

ChemBase ID: 141750
Molecular Formular: C28H42
Molecular Mass: 378.63308
Monoisotopic Mass: 378.32865134
SMILES and InChIs

SMILES:
CCCCCCCCc1cc(c(cc1C#CC)CCCCCCCC)C#CC
Canonical SMILES:
CCCCCCCCc1cc(C#CC)c(cc1C#CC)CCCCCCCC
InChI:
InChI=1S/C28H42/c1-5-9-11-13-15-17-21-27-23-26(20-8-4)28(24-25(27)19-7-3)22-18-16-14-12-10-6-2/h23-24H,5-6,9-18,21-22H2,1-4H3
InChIKey:
SKVLNUXBFHZNAZ-UHFFFAOYSA-N

Cite this record

CBID:141750 http://www.chembase.cn/molecule-141750.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dioctyl-2,5-bis(prop-1-yn-1-yl)benzene
IUPAC Traditional name
1,4-dioctyl-2,5-bis(prop-1-yn-1-yl)benzene
Synonyms
2,5-Dioctyl-1,4-di-1-propynylbenzene
2,5-二辛基-1,4-二-1-丙炔基苯
CAS Number
336625-80-0
MDL Number
MFCD05865204
PubChem SID
24882817
162235984
PubChem CID
16217729

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
636975 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217729 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 11.198581  LogD (pH = 7.4) 11.198581 
Log P 11.198581  Molar Refractivity 121.9006 cm3
Polarizability 48.617664 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 16  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
53-57 °C(lit.) expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Empirical Formula (Hill Notation)
C28H42 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 636975 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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