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2442-49-1 molecular structure
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methyl tetracosanoate

ChemBase ID: 111983
Molecular Formular: C25H50O2
Molecular Mass: 382.6633
Monoisotopic Mass: 382.38108084
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
Canonical SMILES:
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
InChI:
InChI=1S/C25H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-2/h3-24H2,1-2H3
InChIKey:
XUDJZDNUVZHSKZ-UHFFFAOYSA-N

Cite this record

CBID:111983 http://www.chembase.cn/molecule-111983.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl tetracosanoate
IUPAC Traditional name
methyl tetracosanoate
Synonyms
METHYL LIGNOCERATE
Lignoceric acid methyl ester
Methyl tetracosanoate
木蜡酸甲酯
二十四烷酸甲酯
CAS Number
2442-49-1
EC Number
219-475-2
MDL Number
MFCD00009351
Beilstein Number
1797895
PubChem SID
162097148
24888856
24896443
PubChem CID
75546

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 75546 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 9.959026  LogD (pH = 7.4) 9.959026 
Log P 9.959026  Molar Refractivity 118.6607 cm3
Polarizability 47.58289 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 23  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
58-60 °C(lit.) expand Show data source
Boiling Point
232 °C/4 mmHg(lit.) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99.0% (capillary GC) expand Show data source
≥99.0% (GC) expand Show data source
Grade
analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
CH3(CH2)22COOCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05222038 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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