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5129-59-9 molecular structure
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methyl 13-methyltetradecanoate

ChemBase ID: 132751
Molecular Formular: C16H32O2
Molecular Mass: 256.42408
Monoisotopic Mass: 256.24023026
SMILES and InChIs

SMILES:
CC(C)CCCCCCCCCCCC(=O)OC
Canonical SMILES:
COC(=O)CCCCCCCCCCCC(C)C
InChI:
InChI=1S/C16H32O2/c1-15(2)13-11-9-7-5-4-6-8-10-12-14-16(17)18-3/h15H,4-14H2,1-3H3
InChIKey:
OGGUSDOXMVVCIX-UHFFFAOYSA-N

Cite this record

CBID:132751 http://www.chembase.cn/molecule-132751.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 13-methyltetradecanoate
IUPAC Traditional name
methyl 13-methyltetradecanoate
Synonyms
13-Methyltetradecanoic acid methyl ester
Methyl 13-methylmyristate
CAS Number
5129-59-9
MDL Number
MFCD00083432
PubChem SID
24897144
162227028
PubChem CID
5077204

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M7156 external link Add to cart Please log in.
Data Source Data ID
PubChem 5077204 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.800359  LogD (pH = 7.4) 5.800359 
Log P 5.800359  Molar Refractivity 77.1993 cm3
Polarizability 30.972935 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 13  Lipinski's Rule of Five false 

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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