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5406-86-0 molecular structure
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2-(4-tert-butylphenyl)ethan-1-ol

ChemBase ID: 180227
Molecular Formular: C12H18O
Molecular Mass: 178.27072
Monoisotopic Mass: 178.1357652
SMILES and InChIs

SMILES:
C(c1ccc(cc1)CCO)(C)(C)C
Canonical SMILES:
OCCc1ccc(cc1)C(C)(C)C
InChI:
InChI=1S/C12H18O/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7,13H,8-9H2,1-3H3
InChIKey:
NZGMMENPUKHODD-UHFFFAOYSA-N

Cite this record

CBID:180227 http://www.chembase.cn/molecule-180227.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-tert-butylphenyl)ethan-1-ol
IUPAC Traditional name
2-(4-tert-butylphenyl)ethanol
Synonyms
4-tert-Butylphenethyl alcohol
2-(4-tert-Butylphenyl)ethanol
2-(4-tert-butylphenyl)ethanol
2-(4-叔丁基苯)乙醇
CAS Number
5406-86-0
EC Number
410-020-5
MDL Number
MFCD00236023
Beilstein Number
2246595
PubChem SID
164236137
PubChem CID
79410

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 79410 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.896019  H Acceptors
H Donor LogD (pH = 5.5) 3.0396135 
LogD (pH = 7.4) 3.0396135  Log P 3.0396135 
Molar Refractivity 56.2948 cm3 Polarizability 21.8667 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
31-35°C expand Show data source
Boiling Point
141-143°C/15mm expand Show data source
Density
0.975 expand Show data source
Refractive Index
1.5209 expand Show data source
RTECS
SG7875000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
UN Number
UN3077 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
III expand Show data source
Risk Statements
41-48/22-62-51/53 expand Show data source
Safety Statements
2-26-36/37/39-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Hazard statements
H318-H361-H373-H411 expand Show data source
GHS Precautionary statements
P260-P280-P281-P305+P351+P338-P405-P501A expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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