Home > Compound List > Compound details
24314-23-6 molecular structure
click picture or here to close

8-oxo-8-phenyloctanoic acid

ChemBase ID: 108254
Molecular Formular: C14H18O3
Molecular Mass: 234.29092
Monoisotopic Mass: 234.12559444
SMILES and InChIs

SMILES:
OC(=O)CCCCCCC(=O)c1ccccc1
Canonical SMILES:
OC(=O)CCCCCCC(=O)c1ccccc1
InChI:
InChI=1S/C14H18O3/c15-13(12-8-4-3-5-9-12)10-6-1-2-7-11-14(16)17/h3-5,8-9H,1-2,6-7,10-11H2,(H,16,17)
InChIKey:
UMCSRRHQLAVYRS-UHFFFAOYSA-N

Cite this record

CBID:108254 http://www.chembase.cn/molecule-108254.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-oxo-8-phenyloctanoic acid
IUPAC Traditional name
8-oxo-8-phenyloctanoic acid
Synonyms
8-Oxo-8-phenyloctanoic acid
7-Benzoylheptanoic acid
7-BENZOYL HEPTANOIC ACID
7-苯甲酰庚酸
CAS Number
24314-23-6
66147-75-9
MDL Number
MFCD00039609
Beilstein Number
2649061
PubChem SID
162094158
PubChem CID
298878

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 298878 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.225698  H Acceptors
H Donor LogD (pH = 5.5) 1.8396353 
LogD (pH = 7.4) 0.11822323  Log P 3.1340308 
Molar Refractivity 65.7581 cm3 Polarizability 25.622166 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
80-82°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05206695 external link
MP Biomedicals Rare Chemical collection

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