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902836-57-1 molecular structure
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4-(2-methoxyphenyl)oxane-4-carbaldehyde

ChemBase ID: 297624
Molecular Formular: C13H16O3
Molecular Mass: 220.26434
Monoisotopic Mass: 220.10994437
SMILES and InChIs

SMILES:
COc1ccccc1C1(CCOCC1)C=O
Canonical SMILES:
O=CC1(CCOCC1)c1ccccc1OC
InChI:
InChI=1S/C13H16O3/c1-15-12-5-3-2-4-11(12)13(10-14)6-8-16-9-7-13/h2-5,10H,6-9H2,1H3
InChIKey:
PHVVYGPJGWZSGW-UHFFFAOYSA-N

Cite this record

CBID:297624 http://www.chembase.cn/molecule-297624.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-methoxyphenyl)oxane-4-carbaldehyde
IUPAC Traditional name
4-(2-methoxyphenyl)oxane-4-carbaldehyde
Synonyms
4-(2-Methoxyphenyl)tetrahydropyran-4-carboxaldehyde
4-(2-甲氧基苯基)四氢-2H-吡喃-4-甲醛
CAS Number
902836-57-1
MDL Number
MFCD08061008
PubChem SID
180683155
PubChem CID
42553291

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 42553291 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5711908  LogD (pH = 7.4) 1.5711908 
Log P 1.5711908  Molar Refractivity 61.5282 cm3
Polarizability 23.927656 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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