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4685-50-1 molecular structure
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(3-methoxy-4-methylphenyl)methanol

ChemBase ID: 112905
Molecular Formular: C9H12O2
Molecular Mass: 152.19038
Monoisotopic Mass: 152.08372962
SMILES and InChIs

SMILES:
c1(c(ccc(c1)CO)C)OC
Canonical SMILES:
COc1cc(CO)ccc1C
InChI:
InChI=1S/C9H12O2/c1-7-3-4-8(6-10)5-9(7)11-2/h3-5,10H,6H2,1-2H3
InChIKey:
SHVDSQSUDVJXEY-UHFFFAOYSA-N

Cite this record

CBID:112905 http://www.chembase.cn/molecule-112905.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-methoxy-4-methylphenyl)methanol
IUPAC Traditional name
(3-methoxy-4-methylphenyl)methanol
Synonyms
(3-methoxy-4-methylphenyl)methanol
CAS Number
4685-50-1
MDL Number
MFCD06797828
PubChem SID
162098270
PubChem CID
11744818

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11744818 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.990519  H Acceptors
H Donor LogD (pH = 5.5) 1.5616462 
LogD (pH = 7.4) 1.5616461  Log P 1.5616462 
Molar Refractivity 44.3783 cm3 Polarizability 17.063524 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
oil °C expand Show data source
Hydrophobicity(logP)
1.522 expand Show data source
Purity
>97% expand Show data source
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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