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26547-51-3 molecular structure
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8-phenyloctanoic acid

ChemBase ID: 7868
Molecular Formular: C14H20O2
Molecular Mass: 220.3074
Monoisotopic Mass: 220.14632988
SMILES and InChIs

SMILES:
OC(=O)CCCCCCCc1ccccc1
Canonical SMILES:
OC(=O)CCCCCCCc1ccccc1
InChI:
InChI=1S/C14H20O2/c15-14(16)12-8-3-1-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11H,1-3,5,8-9,12H2,(H,15,16)
InChIKey:
VZECIAZMSHBQOC-UHFFFAOYSA-N

Cite this record

CBID:7868 http://www.chembase.cn/molecule-7868.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-phenyloctanoic acid
IUPAC Traditional name
phenylcaprylicacid
Synonyms
omega-PHENYL OCTANOIC ACID
8-Phenyloctanoic acid
8-Phenyloctanoic acid
8-苯基辛酸
CAS Number
26547-51-3
EC Number
000-000-0
MDL Number
MFCD00037802
Beilstein Number
2050336
PubChem SID
160971175
PubChem CID
520273

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.8213077  H Acceptors
H Donor LogD (pH = 5.5) 3.5176983 
LogD (pH = 7.4) 1.7446748  Log P 4.278406 
Molar Refractivity 64.9716 cm3 Polarizability 25.496723 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
27-29°C expand Show data source
29°C expand Show data source
Boiling Point
150-152°C/0.1mm expand Show data source
150-152°C/0.1mm expand Show data source
Refractive Index
1.5035 expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05222307 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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