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6437-48-5 molecular structure
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1-(3-methylphenoxy)propan-2-one

ChemBase ID: 810709
Molecular Formular: C10H12O2
Molecular Mass: 164.20108
Monoisotopic Mass: 164.08372962
SMILES and InChIs

SMILES:
C(C(=O)C)Oc1cc(ccc1)C
Canonical SMILES:
CC(=O)COc1cccc(c1)C
InChI:
InChI=1S/C10H12O2/c1-8-4-3-5-10(6-8)12-7-9(2)11/h3-6H,7H2,1-2H3
InChIKey:
CMZUPPWOTAZLEZ-UHFFFAOYSA-N

Cite this record

CBID:810709 http://www.chembase.cn/molecule-810709.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-methylphenoxy)propan-2-one
IUPAC Traditional name
1-(3-methylphenoxy)propan-2-one
Synonyms
1-(3-METHYLPHENOXY)-2-PROPANONE
CAS Number
6437-48-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29506 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29506 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.274904  H Acceptors
H Donor LogD (pH = 5.5) 2.1366048 
LogD (pH = 7.4) 2.1366048  Log P 2.1366048 
Molar Refractivity 47.1981 cm3 Polarizability 18.36386 Å3
Polar Surface Area 26.3 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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