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37811-72-6 molecular structure
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2-methylpropyl dodecanoate

ChemBase ID: 110556
Molecular Formular: C16H32O2
Molecular Mass: 256.42408
Monoisotopic Mass: 256.24023026
SMILES and InChIs

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

Cite this record

CBID:110556 http://www.chembase.cn/molecule-110556.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylpropyl dodecanoate
IUPAC Traditional name
2-methylpropyl dodecanoate
Synonyms
ISOBUTYL LAURATE
Isobutyl laurate
Isobutyl dodecanoate
十二烷酸异丁酯
CAS Number
37811-72-6
EC Number
253-675-0
MDL Number
MFCD00048424
PubChem SID
162090506
PubChem CID
101338

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 101338 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.8685055  LogD (pH = 7.4) 5.8685055 
Log P 5.8685055  Molar Refractivity 77.1929 cm3
Polarizability 30.972935 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 13  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Liquid expand Show data source
Flash Point
150°C(302°F) expand Show data source
Density
0.86 expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
expand Show data source
Purity
99+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05215519 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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