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6950-92-1 molecular structure
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2-(2,4,6-trimethylphenyl)ethan-1-ol

ChemBase ID: 302067
Molecular Formular: C11H16O
Molecular Mass: 164.24414
Monoisotopic Mass: 164.12011513
SMILES and InChIs

SMILES:
Cc1cc(c(c(c1)C)CCO)C
Canonical SMILES:
OCCc1c(C)cc(cc1C)C
InChI:
InChI=1S/C11H16O/c1-8-6-9(2)11(4-5-12)10(3)7-8/h6-7,12H,4-5H2,1-3H3
InChIKey:
FQZPTDPHVFTOSY-UHFFFAOYSA-N

Cite this record

CBID:302067 http://www.chembase.cn/molecule-302067.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,4,6-trimethylphenyl)ethan-1-ol
IUPAC Traditional name
2-(2,4,6-trimethylphenyl)ethanol
Synonyms
2-Hydroxyethylmesitylene
2,4,6-Trimethylphenethyl alcohol
2-Mesitylethanol
2-异亚丙基丙酮乙醇
CAS Number
6950-92-1
EC Number
230-123-7
MDL Number
MFCD00020609
Beilstein Number
1938400

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.924646  H Acceptors
H Donor LogD (pH = 5.5) 3.0348215 
LogD (pH = 7.4) 3.0348215  Log P 3.0348215 
Molar Refractivity 52.7525 cm3 Polarizability 19.862432 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
80-84°C expand Show data source
TSCA Listed
expand Show data source
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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