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6250-72-2 molecular structure
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18-methylnonadecanoic acid

ChemBase ID: 132842
Molecular Formular: C20H40O2
Molecular Mass: 312.5304
Monoisotopic Mass: 312.30283052
SMILES and InChIs

SMILES:
CC(C)CCCCCCCCCCCCCCCCC(=O)O
Canonical SMILES:
CC(CCCCCCCCCCCCCCCCC(=O)O)C
InChI:
InChI=1S/C20H40O2/c1-19(2)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(21)22/h19H,3-18H2,1-2H3,(H,21,22)
InChIKey:
UCDAVJCKGYOYNI-UHFFFAOYSA-N

Cite this record

CBID:132842 http://www.chembase.cn/molecule-132842.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
18-methylnonadecanoic acid
IUPAC Traditional name
isoarachidic acid
Synonyms
Isoarachidic acid
18-Methylnonadecanoic acid
CAS Number
6250-72-2
MDL Number
MFCD00132919
PubChem SID
162227119
24897046
PubChem CID
4383090

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M5781 external link Add to cart Please log in.
Data Source Data ID
PubChem 4383090 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9520197  H Acceptors
H Donor LogD (pH = 5.5) 7.2215023 
LogD (pH = 7.4) 5.4623675  Log P 7.877308 
Molar Refractivity 95.4352 cm3 Polarizability 38.092808 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds 17 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (capillary GC) expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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