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56674-69-2 molecular structure
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2-methoxybutanoic acid

ChemBase ID: 45332
Molecular Formular: C5H10O3
Molecular Mass: 118.1311
Monoisotopic Mass: 118.06299418
SMILES and InChIs

SMILES:
C(=O)(C(OC)CC)O
Canonical SMILES:
CCC(C(=O)O)OC
InChI:
InChI=1S/C5H10O3/c1-3-4(8-2)5(6)7/h4H,3H2,1-2H3,(H,6,7)
InChIKey:
GVSTYPOYHNVKHY-UHFFFAOYSA-N

Cite this record

CBID:45332 http://www.chembase.cn/molecule-45332.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxybutanoic acid
IUPAC Traditional name
2-methoxybutanoic acid
Synonyms
2-Methoxybutanoic acid
CAS Number
56674-69-2
MDL Number
MFCD09864397
PubChem SID
162050095
PubChem CID
12693685

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1384783  H Acceptors
H Donor LogD (pH = 5.5) -0.68325406 
LogD (pH = 7.4) -2.3805385  Log P 0.6938194 
Molar Refractivity 28.115 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)
0.587 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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