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53696-18-7 molecular structure
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6-methyltetradecanoic acid

ChemBase ID: 174336
Molecular Formular: C15H30O2
Molecular Mass: 242.3975
Monoisotopic Mass: 242.2245802
SMILES and InChIs

SMILES:
CCCCCCCCC(CCCCC(=O)O)C
Canonical SMILES:
CCCCCCCCC(CCCCC(=O)O)C
InChI:
InChI=1S/C15H30O2/c1-3-4-5-6-7-8-11-14(2)12-9-10-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
InChIKey:
SMOJEURVXRRQOH-UHFFFAOYSA-N

Cite this record

CBID:174336 http://www.chembase.cn/molecule-174336.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyltetradecanoic acid
IUPAC Traditional name
6-methyltetradecanoic acid
Synonyms
6-Methyltetradecanoic Acid
CAS Number
53696-18-7
PubChem SID
164230246
PubChem CID
58340751

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M330050 external link Add to cart
PubChem 58340751 external link
Data Source Data ID Price
TRC
M330050 external link Add to cart Please log in.
Data Source Data ID
PubChem 58340751 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.002084  H Acceptors
H Donor LogD (pH = 5.5) 5.0371194 
LogD (pH = 7.4) 3.285765  Log P 5.6544647 
Molar Refractivity 72.4302 cm3 Polarizability 28.869673 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Hexanes expand Show data source
Apperance
Colourless Oil expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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