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626-29-9 molecular structure
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tetradecanoyl tetradecanoate

ChemBase ID: 131544
Molecular Formular: C28H54O3
Molecular Mass: 438.72656
Monoisotopic Mass: 438.40729559
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCC
InChI:
InChI=1S/C28H54O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(29)31-28(30)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3
InChIKey:
RCRYHUPTBJZEQS-UHFFFAOYSA-N

Cite this record

CBID:131544 http://www.chembase.cn/molecule-131544.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetradecanoyl tetradecanoate
IUPAC Traditional name
tetradecanoic acid, anhydride
Synonyms
Myristic anhydride
Tetradecanoic anhydride
十四烷酸酐
肉豆蔻酸酐
CAS Number
626-29-9
EC Number
210-941-0
MDL Number
MFCD00056151
PubChem SID
162225822
24864606
PubChem CID
69377

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 69377 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five false  H Acceptors
H Donor LogD (pH = 5.5) 10.869063 
LogD (pH = 7.4) 10.869063  Log P 10.869063 
Molar Refractivity 132.5578 cm3 Polarizability 53.159733 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds 26 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
53-55 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
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
-20°C expand Show data source
Purity
~99% expand Show data source
95% expand Show data source
Linear Formula
[CH3(CH2)12CO]2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 394580 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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