Home > Compound List > Compound details
87864-20-8 molecular structure
click picture or here to close

(4E)-5-phenylpent-4-ene-1-peroxol

ChemBase ID: 155673
Molecular Formular: C11H14O2
Molecular Mass: 178.22766
Monoisotopic Mass: 178.09937969
SMILES and InChIs

SMILES:
c1ccc(cc1)/C=C/CCCOO
Canonical SMILES:
OOCCC/C=C/c1ccccc1
InChI:
InChI=1S/C11H14O2/c12-13-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-5,7-9,12H,2,6,10H2/b9-5+
InChIKey:
MQSMIOKTOYAPHO-WEVVVXLNSA-N

Cite this record

CBID:155673 http://www.chembase.cn/molecule-155673.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4E)-5-phenylpent-4-ene-1-peroxol
IUPAC Traditional name
(4E)-5-phenylpent-4-ene-1-peroxol
Synonyms
(E)-5-Phenyl-4-pentenyl hydroperoxide
PHPP solution
trans-5-Phenyl-4-pentenyl hydroperoxide
CAS Number
87864-20-8
MDL Number
MFCD00216135
PubChem SID
162249811
PubChem CID
6438577

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P6238 external link Add to cart Please log in.
Data Source Data ID
PubChem 6438577 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.7448635  H Acceptors
H Donor LogD (pH = 5.5) 2.9983766 
LogD (pH = 7.4) 2.9983575  Log P 2.998377 
Molar Refractivity 53.8987 cm3 Polarizability 20.685379 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
14 °C expand Show data source
57.2 °F expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
UN Number
1170 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11 expand Show data source
Safety Statements
16 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225 expand Show data source
GHS Precautionary statements
P210 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1170 3/PG 2 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥90% expand Show data source
Shipped in
wet ice expand Show data source
Empirical Formula (Hill Notation)
C11H14O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P6238 external link
Biochem/physiol Actions
Hydroperoxide compound used to assay peroxidase activity. Reduced to 5-phenyl-4E-pentenol (PPA) by plant and animal peroxidases in the presence of reducing substrates by a reaction that can be monitored spectrophotometrically.

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