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261930-06-7 molecular structure
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1-(4-methoxyphenyl)-2-methylpropane-1,2-diol

ChemBase ID: 805370
Molecular Formular: C11H16O3
Molecular Mass: 196.24294
Monoisotopic Mass: 196.10994437
SMILES and InChIs

SMILES:
C(C(C)(O)C)(O)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)C(C(O)(C)C)O
InChI:
InChI=1S/C11H16O3/c1-11(2,13)10(12)8-4-6-9(14-3)7-5-8/h4-7,10,12-13H,1-3H3
InChIKey:
NEPTUHIWSNKWGB-UHFFFAOYSA-N

Cite this record

CBID:805370 http://www.chembase.cn/molecule-805370.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methoxyphenyl)-2-methylpropane-1,2-diol
IUPAC Traditional name
1-(4-methoxyphenyl)-2-methylpropane-1,2-diol
Synonyms
1-(4-METHOXYPHENYL)-2-METHYLPROPANE-1,2-DIOL
CAS Number
261930-06-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O22667 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O22667 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.294135  H Acceptors
H Donor LogD (pH = 5.5) 1.1150415 
LogD (pH = 7.4) 1.115041  Log P 1.1150415 
Molar Refractivity 54.3566 cm3 Polarizability 21.444284 Å3
Polar Surface Area 49.69 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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