Home > Compound List > Compound details
4167-73-1 molecular structure
click picture or here to close

2-(3-hydroxy-3-methylbutyl)phenol

ChemBase ID: 82689
Molecular Formular: C11H16O2
Molecular Mass: 180.24354
Monoisotopic Mass: 180.11502975
SMILES and InChIs

SMILES:
Oc1ccccc1CCC(C)(C)O
Canonical SMILES:
Oc1ccccc1CCC(O)(C)C
InChI:
InChI=1S/C11H16O2/c1-11(2,13)8-7-9-5-3-4-6-10(9)12/h3-6,12-13H,7-8H2,1-2H3
InChIKey:
HULLBXYBMZDZKL-UHFFFAOYSA-N

Cite this record

CBID:82689 http://www.chembase.cn/molecule-82689.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-hydroxy-3-methylbutyl)phenol
IUPAC Traditional name
2-(3-hydroxy-3-methylbutyl)phenol
Synonyms
2-(3-hydroxy-3-methylbutyl)phenol
4-(2-Hydroxyphenyl)-2-methylbutan-2-ol
2-(3-Hydroxy-3-methylbut-1-yl)phenol
CAS Number
4167-73-1
MDL Number
MFCD00096365
PubChem SID
162069808
PubChem CID
2778953

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2778953 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.283631  H Acceptors
H Donor LogD (pH = 5.5) 2.3327053 
LogD (pH = 7.4) 2.332148  Log P 2.3327122 
Molar Refractivity 53.2678 cm3 Polarizability 20.682495 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
112 - 114°C expand Show data source
Hydrophobicity(logP)
1.703 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle