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937602-00-1 molecular structure
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methyl 4-[3-(4-formylphenoxy)propoxy]benzoate

ChemBase ID: 43921
Molecular Formular: C18H18O5
Molecular Mass: 314.33252
Monoisotopic Mass: 314.11542368
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)OCCCOc1ccc(C=O)cc1)OC
Canonical SMILES:
COC(=O)c1ccc(cc1)OCCCOc1ccc(cc1)C=O
InChI:
InChI=1S/C18H18O5/c1-21-18(20)15-5-9-17(10-6-15)23-12-2-11-22-16-7-3-14(13-19)4-8-16/h3-10,13H,2,11-12H2,1H3
InChIKey:
BJSAVSQBHVUBHP-UHFFFAOYSA-N

Cite this record

CBID:43921 http://www.chembase.cn/molecule-43921.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-[3-(4-formylphenoxy)propoxy]benzoate
IUPAC Traditional name
methyl 4-[3-(4-formylphenoxy)propoxy]benzoate
Synonyms
methyl 4-[3-(4-formylphenoxy)propoxy]benzenecarboxylate
Methyl 4-[3-(4-formylphenoxy)propoxy]-benzenecarboxylate
Methyl 4-[3-(4-formylphenoxy)propoxy]benzoate
CAS Number
937602-00-1
MDL Number
MFCD08689780
PubChem SID
162048684
PubChem CID
18526191

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18526191 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2355633  LogD (pH = 7.4) 3.2355633 
Log P 3.2355633  Molar Refractivity 86.5481 cm3
Polarizability 33.120335 Å3 Polar Surface Area 61.83 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
87 - 89 °C expand Show data source
87-89°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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