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1118-77-0 molecular structure
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methyl 3,7,11,15-tetramethylhexadecanoate

ChemBase ID: 155218
Molecular Formular: C21H42O2
Molecular Mass: 326.55698
Monoisotopic Mass: 326.31848058
SMILES and InChIs

SMILES:
CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OC
Canonical SMILES:
COC(=O)CC(CCCC(CCCC(CCCC(C)C)C)C)C
InChI:
InChI=1S/C21H42O2/c1-17(2)10-7-11-18(3)12-8-13-19(4)14-9-15-20(5)16-21(22)23-6/h17-20H,7-16H2,1-6H3
InChIKey:
LAWJUFPULQZGLF-UHFFFAOYSA-N

Cite this record

CBID:155218 http://www.chembase.cn/molecule-155218.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3,7,11,15-tetramethylhexadecanoate
IUPAC Traditional name
methyl 3,7,11,15-tetramethylhexadecanoate
Synonyms
3,7,11,15-Tetramethylhexadecanoic acid methyl ester
Phytanic acid methyl ester
CAS Number
1118-77-0
MDL Number
MFCD00214370
PubChem SID
24898459
162249356
PubChem CID
568163

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P3819 external link Add to cart Please log in.
Data Source Data ID
PubChem 568163 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.5505533  LogD (pH = 7.4) 7.5505533 
Log P 7.5505533  Molar Refractivity 100.0471 cm3
Polarizability 40.19939 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 15  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download 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
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥95% expand Show data source
Empirical Formula (Hill Notation)
C21H42O2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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