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55682-92-3 molecular structure
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methyl octacosanoate

ChemBase ID: 158343
Molecular Formular: C29H58O2
Molecular Mass: 438.76962
Monoisotopic Mass: 438.4436811
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
Canonical SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
InChI:
InChI=1S/C29H58O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31-2/h3-28H2,1-2H3
InChIKey:
ZKHOYAKAFALNQD-UHFFFAOYSA-N

Cite this record

CBID:158343 http://www.chembase.cn/molecule-158343.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl octacosanoate
IUPAC Traditional name
methyl octacosanoate
Synonyms
Octacosanoic acid methyl ester
Methyl octacosanoate
二十八酸甲酯
甲基二十八酸酯
CAS Number
55682-92-3
EC Number
259-754-6
MDL Number
MFCD00042896
Beilstein Number
1802980
PubChem SID
24886705
162252479
PubChem CID
41518

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
74701 external link Add to cart Please log in.
Data Source Data ID
PubChem 41518 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 11.737301  LogD (pH = 7.4) 11.737301 
Log P 11.737301  Molar Refractivity 137.0647 cm3
Polarizability 54.967594 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 27  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
67-69 °C 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
Purity
≥99.0% (GC) expand Show data source
Grade
analytical standard expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
CH3(CH2)26COOCH3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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