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1185081-21-3 molecular structure
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2-oxo-2-[4-(propan-2-yloxy)phenyl]acetaldehyde hydrate

ChemBase ID: 806208
Molecular Formular: C11H14O4
Molecular Mass: 210.22646
Monoisotopic Mass: 210.08920893
SMILES and InChIs

SMILES:
O.O=CC(=O)c1ccc(cc1)OC(C)C
Canonical SMILES:
O=CC(=O)c1ccc(cc1)OC(C)C.O
InChI:
InChI=1S/C11H12O3.H2O/c1-8(2)14-10-5-3-9(4-6-10)11(13)7-12;/h3-8H,1-2H3;1H2
InChIKey:
ZIRLZQLPBDZWFB-UHFFFAOYSA-N

Cite this record

CBID:806208 http://www.chembase.cn/molecule-806208.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-2-[4-(propan-2-yloxy)phenyl]acetaldehyde hydrate
IUPAC Traditional name
2-(4-isopropoxyphenyl)-2-oxoacetaldehyde hydrate
Synonyms
4-ISOPROPOXYPHENYLGLYOXAL HYDRATE
CAS Number
1185081-21-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O23608 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O23608 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.496683  H Acceptors
H Donor LogD (pH = 5.5) 2.2362757 
LogD (pH = 7.4) 2.2362757  Log P 2.2362757 
Molar Refractivity 52.9477 cm3 Polarizability 20.335274 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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