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65033-20-7 molecular structure
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1-[4-hydroxy-3-(methoxymethyl)phenyl]ethan-1-one

ChemBase ID: 230372
Molecular Formular: C10H12O3
Molecular Mass: 180.20048
Monoisotopic Mass: 180.07864424
SMILES and InChIs

SMILES:
c1(cc(C(=O)C)ccc1O)COC
Canonical SMILES:
COCc1cc(ccc1O)C(=O)C
InChI:
InChI=1S/C10H12O3/c1-7(11)8-3-4-10(12)9(5-8)6-13-2/h3-5,12H,6H2,1-2H3
InChIKey:
PSPFTUWBSJMLIV-UHFFFAOYSA-N

Cite this record

CBID:230372 http://www.chembase.cn/molecule-230372.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-hydroxy-3-(methoxymethyl)phenyl]ethan-1-one
IUPAC Traditional name
1-[4-hydroxy-3-(methoxymethyl)phenyl]ethanone
Synonyms
1-(4-Hydroxy-3-methoxymethyl-phenyl)-ethanone
CAS Number
65033-20-7
MDL Number
MFCD03966910
PubChem SID
164286282
PubChem CID
2392377

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-03474 external link Add to cart Please log in.
Data Source Data ID
PubChem 2392377 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.3832326  H Acceptors
H Donor LogD (pH = 5.5) 1.097499 
LogD (pH = 7.4) 0.7967841  Log P 1.1031047 
Molar Refractivity 50.0088 cm3 Polarizability 19.040909 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
62 - 64°C expand Show data source
Hydrophobicity(logP)
1.183 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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