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1219804-81-5 molecular structure
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methyl (2H33)heptadecanoate

ChemBase ID: 136526
Molecular Formular: C18H36O2
Molecular Mass: 284.47724
Monoisotopic Mass: 284.27153039
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCC(=O)OC
Canonical SMILES:
CCCCCCCCCCCCCCCCC(=O)OC
InChI:
InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-17H2,1-2H3
InChIKey:
HUEBIMLTDXKIPR-UHFFFAOYSA-N

Cite this record

CBID:136526 http://www.chembase.cn/molecule-136526.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2H33)heptadecanoate
IUPAC Traditional name
methyl (2H33)heptadecanoate
Synonyms
Heptadecanoic acid-d33 methyl ester
Methyl margarate-d33
Methyl heptadecanoate-d33
CAS Number
1219804-81-5
MDL Number
MFCD03428281
PubChem SID
162230796
PubChem CID
71309888

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71309888 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.8470454  LogD (pH = 7.4) 6.8470454 
Log P 6.8470454  Molar Refractivity 86.4537 cm3
Polarizability 34.66299 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 16  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
29.8-30.3 °C(lit.) expand Show data source
Boiling Point
152-153 °C/0.05 mmHg(lit.) expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Mass Shift
M+33 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
≥97.5% (GC) expand Show data source
98% (CP) expand Show data source
Isotopic Purity
≥97.5 atom % D (NMR) expand Show data source
98 atom % D expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Mol. Weight
mol wt 317.02 by atom % calculation expand Show data source
Linear Formula
CD3(CD2)15COOCH3 expand Show data source
Empirical Formula (Hill Notation)
C18D33H3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 733148 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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