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679789-43-6 molecular structure
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2-{[(2-ethyl-5-hydroxyhexyl)oxy]carbonyl}(2H4)benzoic acid

ChemBase ID: 174732
Molecular Formular: C16H22O5
Molecular Mass: 294.34288
Monoisotopic Mass: 294.1467238
SMILES and InChIs

SMILES:
c1ccc(c(c1)C(=O)OCC(CCC(O)C)CC)C(=O)O
Canonical SMILES:
CCC(COC(=O)c1ccccc1C(=O)O)CCC(O)C
InChI:
InChI=1S/C16H22O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,11-12,17H,3,8-10H2,1-2H3,(H,18,19)
InChIKey:
RYPQSGURZSTFSX-UHFFFAOYSA-N

Cite this record

CBID:174732 http://www.chembase.cn/molecule-174732.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(2-ethyl-5-hydroxyhexyl)oxy]carbonyl}(2H4)benzoic acid
IUPAC Traditional name
2-{[(2-ethyl-5-hydroxyhexyl)oxy]carbonyl}(2H4)benzoic acid
Synonyms
1,2-Benzene-3,4,5,6-d4-dicarboxylic Acid Mono(2-ethyl-5-hydroxyhexyl) Ester
Mono(2-ethyl-5-hydroxyhexyl) Phthalate-d4(Mixture of Diastereomers)
CAS Number
679789-43-6
PubChem SID
164230642
PubChem CID
12080046

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M542512 external link Add to cart
PubChem 12080046 external link
Data Source Data ID Price
TRC
M542512 external link Add to cart Please log in.
Data Source Data ID
PubChem 12080046 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0846837  H Acceptors
H Donor LogD (pH = 5.5) 0.8073916 
LogD (pH = 7.4) -0.27142298  Log P 3.1922112 
Molar Refractivity 79.2342 cm3 Polarizability 30.637196 Å3
Polar Surface Area 83.83 Å2 Rotatable Bonds
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 - M542512 external link
An isotope labelled derivative of Mono(2-ethyl-5-hydroxyhexyl) Phthalate (M542510), a phthalate metabolite.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Ye, X., et al.: Environ. Res., 108, 260 (2008)
  • • Engel, S., et al.: NeuroToxicol., 30, 522 (2008)
  • • Samandar, E., et al.: Environ. Res., 109, 641 (2008)
  • • Anderson, W., et al.: Food Chem. Toxicol., 49, 2022 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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