Home > Compound List > Compound details
1987-50-4 molecular structure
click picture or here to close

4-heptylphenol

ChemBase ID: 3576
Molecular Formular: C13H20O
Molecular Mass: 192.2973
Monoisotopic Mass: 192.15141526
SMILES and InChIs

SMILES:
CCCCCCCc1ccc(O)cc1
Canonical SMILES:
CCCCCCCc1ccc(cc1)O
InChI:
InChI=1S/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3
InChIKey:
KNDDEFBFJLKPFE-UHFFFAOYSA-N

Cite this record

CBID:3576 http://www.chembase.cn/molecule-3576.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-heptylphenol
IUPAC Traditional name
4-n-heptylphenol
heptanyl-P-phenol
Synonyms
4-(Hept-1-yl)phenol
Heptanyl-P-Phenol
4-n-Heptylphenol
4-正庚基苯酚
CAS Number
1987-50-4
EC Number
217-862-0
MDL Number
MFCD00041751
PubChem SID
160967014
46508554
PubChem CID
16143

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 10.306872  H Acceptors
H Donor LogD (pH = 5.5) 4.8505073 
LogD (pH = 7.4) 4.849979  Log P 4.850514 
Molar Refractivity 60.6861 cm3 Polarizability 23.781033 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 5.01  LOG S -4.23 
Solubility (Water) 1.14e-02 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
25-28°C expand Show data source
Boiling Point
156°C/9mm expand Show data source
Refractive Index
1.5070 expand Show data source
Storage Warning
Corrosive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN2430 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
20-23-26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
98+% expand Show data source

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB03941 external link
Drug information: experimental

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