Home > Compound List > Compound details
521947-27-3 molecular structure
click picture or here to close

4-(2,6-dimethylheptan-2-yl)phenol

ChemBase ID: 156968
Molecular Formular: C15H24O
Molecular Mass: 220.35046
Monoisotopic Mass: 220.18271539
SMILES and InChIs

SMILES:
CC(C)CCCC(C)(C)c1ccc(cc1)O
Canonical SMILES:
CC(CCCC(c1ccc(cc1)O)(C)C)C
InChI:
InChI=1S/C15H24O/c1-12(2)6-5-11-15(3,4)13-7-9-14(16)10-8-13/h7-10,12,16H,5-6,11H2,1-4H3
InChIKey:
INFJVYKPPXZLJX-UHFFFAOYSA-N

Cite this record

CBID:156968 http://www.chembase.cn/molecule-156968.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2,6-dimethylheptan-2-yl)phenol
IUPAC Traditional name
4-(2,6-dimethylheptan-2-yl)phenol
Synonyms
262-NP
4-(1,1,5-Trimethylhexyl)phenol
4-(2,6-Dimethyl-2-heptyl)phenol
4-(1,1,5-三甲基己基)苯酚
4-(2,6-二甲基-2-庚基)苯酚
CAS Number
521947-27-3
MDL Number
MFCD11870118
Beilstein Number
6504182
PubChem SID
162251105
PubChem CID
21723655

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
33708 external link Add to cart Please log in.
Data Source Data ID
PubChem 21723655 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.232285  H Acceptors
H Donor LogD (pH = 5.5) 5.2800226 
LogD (pH = 7.4) 5.2793956  Log P 5.2800307 
Molar Refractivity 69.6574 cm3 Polarizability 27.472754 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
63-22-34-50/53-62 expand Show data source
Safety Statements
26-36/37/39-45-46-60-61 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H314-H361-H410 expand Show data source
GHS Precautionary statements
P273-P280-P305 + P351 + P338-P310-P501 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Grade
analytical standard expand Show data source
Empirical Formula (Hill Notation)
C15H24O 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