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27593-22-2 molecular structure
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2-oxo-6-pentyl-2H-pyran-3-carboxylic acid

ChemBase ID: 137169
Molecular Formular: C11H14O4
Molecular Mass: 210.22646
Monoisotopic Mass: 210.08920893
SMILES and InChIs

SMILES:
CCCCCc1ccc(c(=O)o1)C(=O)O
Canonical SMILES:
CCCCCc1ccc(c(=O)o1)C(=O)O
InChI:
InChI=1S/C11H14O4/c1-2-3-4-5-8-6-7-9(10(12)13)11(14)15-8/h6-7H,2-5H2,1H3,(H,12,13)
InChIKey:
NYCDSJNKGZMFSX-UHFFFAOYSA-N

Cite this record

CBID:137169 http://www.chembase.cn/molecule-137169.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-6-pentyl-2H-pyran-3-carboxylic acid
IUPAC Traditional name
2-oxo-6-pentylpyran-3-carboxylic acid
Synonyms
2-Oxo-6-pentyl-2H-pyran-3-carboxylic acid
2-氧代-6-戊基-2H-吡喃-3-羧酸
CAS Number
27593-22-2
MDL Number
MFCD00134099
PubChem SID
162231434
PubChem CID
1755877

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1755877 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8778198  H Acceptors
H Donor LogD (pH = 5.5) 0.7644859 
LogD (pH = 7.4) -0.83334243  Log P 2.3915668 
Molar Refractivity 56.3159 cm3 Polarizability 21.099344 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
122-124 °C(lit.) 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
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C11H14O4 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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