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139461-72-6 molecular structure
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3-[(2-methoxyethoxy)methoxy]benzaldehyde

ChemBase ID: 172944
Molecular Formular: C11H14O4
Molecular Mass: 210.22646
Monoisotopic Mass: 210.08920893
SMILES and InChIs

SMILES:
c1(cccc(c1)C=O)OCOCCOC
Canonical SMILES:
COCCOCOc1cccc(c1)C=O
InChI:
InChI=1S/C11H14O4/c1-13-5-6-14-9-15-11-4-2-3-10(7-11)8-12/h2-4,7-8H,5-6,9H2,1H3
InChIKey:
VBUZAHLUWZTYIQ-UHFFFAOYSA-N

Cite this record

CBID:172944 http://www.chembase.cn/molecule-172944.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2-methoxyethoxy)methoxy]benzaldehyde
IUPAC Traditional name
3-[(2-methoxyethoxy)methoxy]benzaldehyde
Synonyms
3-Methoxyethoxymethoxy-benzaldehyde
3-[(2-Methoxyethoxy)methoxy]benzaldehyde
CAS Number
139461-72-6
PubChem SID
164228854
PubChem CID
15755175

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M262495 external link Add to cart
PubChem 15755175 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 15755175 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5442268  LogD (pH = 7.4) 1.5442268 
Log P 1.5442268  Molar Refractivity 56.0017 cm3
Polarizability 21.669228 Å3 Polar Surface Area 44.76 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M262495 external link
Intermediate in the production of Phenylephrine.

REFERENCES

REFERENCES

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  • • Russel, P., et al.: J. Pharm. Sci., 50, 713 (1961)
  • • Tokunaga, M., et al.: Sci., 1277, 936 (1961)
  • • Liao, S., et al.: J. Med. Chem., 41, 4767 (1961)
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PATENTS

PATENTS

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INTERNET

INTERNET

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