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2380-27-0 molecular structure
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methyl 12-oxooctadecanoate

ChemBase ID: 151160
Molecular Formular: C19H36O3
Molecular Mass: 312.48734
Monoisotopic Mass: 312.26644501
SMILES and InChIs

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

Cite this record

CBID:151160 http://www.chembase.cn/molecule-151160.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 12-oxooctadecanoate
IUPAC Traditional name
methyl 12-oxooctadecanoate
Synonyms
Methyl 12-oxooctadecanoate
12-Oxo-octadecanoic Acid Methyl Ester
Methyl 12-Oxostearate
Methyl 12-Oxooctadecanoate
Methyl 12-Ketostearate
12-氧代十八烷酸甲酯
CAS Number
2380-27-0
MDL Number
MFCD00012224
PubChem SID
24858116
162245318
PubChem CID
137570

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 137570 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
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)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Off-White to Pale Green Solid expand Show data source
Melting Point
44-46°C expand Show data source
46-48 °C(lit.) expand Show data source
Boiling Point
178-180 °C/0.8 mmHg(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Storage Condition
-20°C Freezer 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3(CH2)5CO(CH2)10CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 303356 external link
Packaging
100, 500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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