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41639-61-6 molecular structure
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6-methoxyhexanoic acid

ChemBase ID: 45331
Molecular Formular: C7H14O3
Molecular Mass: 146.18426
Monoisotopic Mass: 146.09429431
SMILES and InChIs

SMILES:
C(=O)(O)CCCCCOC
Canonical SMILES:
COCCCCCC(=O)O
InChI:
InChI=1S/C7H14O3/c1-10-6-4-2-3-5-7(8)9/h2-6H2,1H3,(H,8,9)
InChIKey:
WUZBGMQIKXKYMX-UHFFFAOYSA-N

Cite this record

CBID:45331 http://www.chembase.cn/molecule-45331.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methoxyhexanoic acid
IUPAC Traditional name
6-methoxyhexanoic acid
Synonyms
6-Methoxyhexanoic acid
6-Methoxyhexanoic acid
CAS Number
41639-61-6
MDL Number
MFCD09759056
PubChem SID
162050094
PubChem CID
15003010

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15003010 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.8011775  H Acceptors
H Donor LogD (pH = 5.5) 0.23995644 
LogD (pH = 7.4) -1.5343955  Log P 1.017344 
Molar Refractivity 37.7535 cm3 Polarizability 14.867777 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Empirical Formula (Hill Notation)
C7H14O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00492 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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