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5129-57-7 molecular structure
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methyl 11-methyldodecanoate

ChemBase ID: 132750
Molecular Formular: C14H28O2
Molecular Mass: 228.37092
Monoisotopic Mass: 228.20893014
SMILES and InChIs

SMILES:
CC(C)CCCCCCCCCC(=O)OC
Canonical SMILES:
COC(=O)CCCCCCCCCC(C)C
InChI:
InChI=1S/C14H28O2/c1-13(2)11-9-7-5-4-6-8-10-12-14(15)16-3/h13H,4-12H2,1-3H3
InChIKey:
GSRXTORWPQDOOY-UHFFFAOYSA-N

Cite this record

CBID:132750 http://www.chembase.cn/molecule-132750.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 11-methyldodecanoate
IUPAC Traditional name
methyl 11-methyldodecanoate
Synonyms
11-Methyllauric acid methyl ester
Methyl 11-methyldodecanoate
CAS Number
5129-57-7
MDL Number
MFCD00083437
PubChem SID
162227027
24897175
PubChem CID
4065233

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M7656 external link Add to cart Please log in.
Data Source Data ID
PubChem 4065233 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.9112215  LogD (pH = 7.4) 4.9112215 
Log P 4.9112215  Molar Refractivity 67.9973 cm3
Polarizability 27.283884 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 11  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
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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