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206052-01-9 molecular structure
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6-[2-(prop-2-yn-1-yloxy)phenyl]hexanoic acid

ChemBase ID: 155734
Molecular Formular: C15H18O3
Molecular Mass: 246.30162
Monoisotopic Mass: 246.12559444
SMILES and InChIs

SMILES:
C#CCOc1ccccc1CCCCCC(=O)O
Canonical SMILES:
C#CCOc1ccccc1CCCCCC(=O)O
InChI:
InChI=1S/C15H18O3/c1-2-12-18-14-10-7-6-9-13(14)8-4-3-5-11-15(16)17/h1,6-7,9-10H,3-5,8,11-12H2,(H,16,17)
InChIKey:
CUNYTKVXYZYERK-UHFFFAOYSA-N

Cite this record

CBID:155734 http://www.chembase.cn/molecule-155734.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-[2-(prop-2-yn-1-yloxy)phenyl]hexanoic acid
IUPAC Traditional name
6-[2-(prop-2-yn-1-yloxy)phenyl]hexanoic acid
Synonyms
PPOH
6-(2-Propargyloxyphenyl)hexanoic acid
CAS Number
206052-01-9
MDL Number
MFCD03453622
PubChem SID
162249872
PubChem CID
53741002

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P9114 external link Add to cart Please log in.
Data Source Data ID
PubChem 53741002 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.319146  H Acceptors
H Donor LogD (pH = 5.5) 2.2530358 
LogD (pH = 7.4) 0.5107092  Log P 3.4596806 
Molar Refractivity 69.813 cm3 Polarizability 26.913277 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
solid expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98% expand Show data source
Empirical Formula (Hill Notation)
C15H18O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P9114 external link
Biochem/physiol Actions
Selective inhibitor of epoxygenation catalyzed by CYP450 isozymes.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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