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2380-20-3 molecular structure
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methyl 5-oxooctadecanoate

ChemBase ID: 145686
Molecular Formular: C19H36O3
Molecular Mass: 312.48734
Monoisotopic Mass: 312.26644501
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCC(=O)CCCC(=O)OC
Canonical SMILES:
CCCCCCCCCCCCCC(=O)CCCC(=O)OC
InChI:
InChI=1S/C19H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-18(20)16-14-17-19(21)22-2/h3-17H2,1-2H3
InChIKey:
BVRPGVKJUHZXTH-UHFFFAOYSA-N

Cite this record

CBID:145686 http://www.chembase.cn/molecule-145686.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-oxooctadecanoate
IUPAC Traditional name
methyl 5-oxooctadecanoate
Synonyms
Methyl 5-oxooctadecanoate
5-氧代十八烷酸甲酯
CAS Number
2380-20-3
MDL Number
MFCD00134154
PubChem SID
162239889
24861343
PubChem CID
3483658

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
345709 external link Add to cart Please log in.
Data Source Data ID
PubChem 3483658 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.680218  H Acceptors
H Donor LogD (pH = 5.5) 6.1123962 
LogD (pH = 7.4) 6.1123962  Log P 6.1123962 
Molar Refractivity 91.6961 cm3 Polarizability 36.56125 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds 17 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
58-60 °C(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
99% expand Show data source
Linear Formula
CH3(CH2)12CO(CH2)3CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 345709 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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