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14010-23-2 molecular structure
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ethyl heptadecanoate

ChemBase ID: 112540
Molecular Formular: C19H38O2
Molecular Mass: 298.50382
Monoisotopic Mass: 298.28718046
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCC(=O)OCC
Canonical SMILES:
CCCCCCCCCCCCCCCCC(=O)OCC
InChI:
InChI=1S/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-4-2/h3-18H2,1-2H3
InChIKey:
KNXMUFRWYNVISA-UHFFFAOYSA-N

Cite this record

CBID:112540 http://www.chembase.cn/molecule-112540.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl heptadecanoate
IUPAC Traditional name
ethyl margarate
Synonyms
ETHYL HEPTADECANOATE
CAS Number
14010-23-2
PubChem SID
162097672
PubChem CID
26397

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05224568 external link Add to cart Please log in.
Data Source Data ID
PubChem 26397 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.2038536  LogD (pH = 7.4) 7.2038536 
Log P 7.2038536  Molar Refractivity 91.2023 cm3
Polarizability 36.50831 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 17  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
27°C expand Show data source
MSDS Link
Download expand Show data source
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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