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51437-90-2 molecular structure
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2-[2-(4-octylphenoxy)ethoxy]ethan-1-ol

ChemBase ID: 175645
Molecular Formular: C18H30O3
Molecular Mass: 294.429
Monoisotopic Mass: 294.21949482
SMILES and InChIs

SMILES:
c1c(ccc(c1)CCCCCCCC)OCCOCCO
Canonical SMILES:
CCCCCCCCc1ccc(cc1)OCCOCCO
InChI:
InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)21-16-15-20-14-13-19/h9-12,19H,2-8,13-16H2,1H3
InChIKey:
NMTRTIUWHYPKTQ-UHFFFAOYSA-N

Cite this record

CBID:175645 http://www.chembase.cn/molecule-175645.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(4-octylphenoxy)ethoxy]ethan-1-ol
IUPAC Traditional name
2-[2-(4-octylphenoxy)ethoxy]ethanol
Synonyms
2-[2-(4-Octylphenoxy)ethoxy]ethanol
2-[2-(p-Octylphenoxy)ethoxy]ethanol
4-Octylphenol Diethoxylate
CAS Number
51437-90-2
PubChem SID
164231555
PubChem CID
14694166

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O293765 external link Add to cart
PubChem 14694166 external link
Data Source Data ID Price
TRC
O293765 external link Add to cart Please log in.
Data Source Data ID
PubChem 14694166 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.121155  H Acceptors
H Donor LogD (pH = 5.5) 4.703899 
LogD (pH = 7.4) 4.703899  Log P 4.703899 
Molar Refractivity 87.1052 cm3 Polarizability 34.34014 Å3
Polar Surface Area 38.69 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - O293765 external link
4-Nonylphenol ethoxylates (NPEOs) and 4-octylphenol ethoxylates (OPEOs) are widely used as nonionic surfactants.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Ahel, M., et al.: Anal. Chem., 57, 1577 (1985)
  • • Ball, H., et al.: Environ. Sci. Technol., 23, 951 (1985)
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PATENTS

PATENTS

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INTERNET

INTERNET

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