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54497-00-6 molecular structure
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2-propoxyacetic acid

ChemBase ID: 59117
Molecular Formular: C5H10O3
Molecular Mass: 118.1311
Monoisotopic Mass: 118.06299418
SMILES and InChIs

SMILES:
C(=O)(O)COCCC
Canonical SMILES:
CCCOCC(=O)O
InChI:
InChI=1S/C5H10O3/c1-2-3-8-4-5(6)7/h2-4H2,1H3,(H,6,7)
InChIKey:
SGUYGLMQEOSQTH-UHFFFAOYSA-N

Cite this record

CBID:59117 http://www.chembase.cn/molecule-59117.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-propoxyacetic acid
IUPAC Traditional name
propoxyacetic acid
Synonyms
2-propoxyacetic acid
Propoxyacetic acid
CAS Number
54497-00-6
MDL Number
MFCD09744041
PubChem SID
162063880
PubChem CID
100383

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 100383 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1876936  H Acceptors
H Donor LogD (pH = 5.5) -0.84847635 
LogD (pH = 7.4) -2.5599294  Log P 0.48186308 
Molar Refractivity 28.3697 cm3 Polarizability 11.2225 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)
Hydrophobicity(logP)
0.667 expand Show data source
Storage Warning
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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