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5337-03-1 molecular structure
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oxane-4-carboxylic acid

ChemBase ID: 32060
Molecular Formular: C6H10O3
Molecular Mass: 130.1418
Monoisotopic Mass: 130.06299418
SMILES and InChIs

SMILES:
C1CC(CCO1)C(=O)O
Canonical SMILES:
OC(=O)C1CCOCC1
InChI:
InChI=1S/C6H10O3/c7-6(8)5-1-3-9-4-2-5/h5H,1-4H2,(H,7,8)
InChIKey:
AVPKHOTUOHDTLW-UHFFFAOYSA-N

Cite this record

CBID:32060 http://www.chembase.cn/molecule-32060.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
oxane-4-carboxylic acid
IUPAC Traditional name
oxane-4-carboxylic acid
Synonyms
Tetrahydropyran-4-carboxylic acid
tetrahydro-2H-pyran-4-carboxylic acid
4-Carboxytetrahydro-2H-pyran
Tetrahydro-2H-pyran-4-carboxylic acid 98%
Tetrahydropyran-4-yl-carboxylic acid
2H-Pyran-4-carboxylic acid, tetrahydro-
CAS Number
5337-03-1
5337/3/1
MDL Number
MFCD00031016
PubChem SID
160995367
PubChem CID
219302

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3845825  H Acceptors
H Donor LogD (pH = 5.5) -0.9481661 
LogD (pH = 7.4) -2.7021794  Log P 0.19766007 
Molar Refractivity 31.3944 cm3 Polarizability 12.337922 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)
Melting Point
85 - 87°C expand Show data source
85-87 expand Show data source
87-89°C expand Show data source
Hydrophobicity(logP)
-0.562 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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