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29006-02-8 molecular structure
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4-methoxybutanoic acid

ChemBase ID: 259274
Molecular Formular: C5H10O3
Molecular Mass: 118.1311
Monoisotopic Mass: 118.06299418
SMILES and InChIs

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

Cite this record

CBID:259274 http://www.chembase.cn/molecule-259274.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxybutanoic acid
IUPAC Traditional name
4-methoxybutanoic acid
Synonyms
4-methoxybutanoic acid
CAS Number
29006-02-8
MDL Number
MFCD00029855
PubChem SID
164315184
PubChem CID
92264

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-43031 external link Add to cart Please log in.
Data Source Data ID
PubChem 92264 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.593125  H Acceptors
H Donor LogD (pH = 5.5) -0.8283678 
LogD (pH = 7.4) -2.6040132  Log P 0.12820669 
Molar Refractivity 28.5515 cm3 Polarizability 11.2225 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.031 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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