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5399-21-3 molecular structure
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6-methyl-3,4-dihydro-2H-pyran-5-carboxylic acid

ChemBase ID: 87152
Molecular Formular: C7H10O3
Molecular Mass: 142.1525
Monoisotopic Mass: 142.06299418
SMILES and InChIs

SMILES:
O1C(=C(C(=O)O)CCC1)C
Canonical SMILES:
OC(=O)C1=C(C)OCCC1
InChI:
InChI=1S/C7H10O3/c1-5-6(7(8)9)3-2-4-10-5/h2-4H2,1H3,(H,8,9)
InChIKey:
LPCRMEXGDMZEMF-UHFFFAOYSA-N

Cite this record

CBID:87152 http://www.chembase.cn/molecule-87152.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-3,4-dihydro-2H-pyran-5-carboxylic acid
IUPAC Traditional name
2-methyl-5,6-dihydro-4H-pyran-3-carboxylic acid
Synonyms
6-Methyl-3,4-dihydro-2H-pyran-5-carboxylic acid
CAS Number
5399-21-3
MDL Number
MFCD00179417
PubChem SID
162074268
PubChem CID
79390

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 79390 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.8290586  H Acceptors
H Donor LogD (pH = 5.5) -0.26003253 
LogD (pH = 7.4) -2.0324874  Log P 0.49428785 
Molar Refractivity 37.0659 cm3 Polarizability 13.908292 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
119°C expand Show data source
Hydrophobicity(logP)
0.93 expand Show data source
Storage Warning
Harmful expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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