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6064-90-0 molecular structure
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methyl henicosanoate

ChemBase ID: 104820
Molecular Formular: C22H44O2
Molecular Mass: 340.58356
Monoisotopic Mass: 340.33413065
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCCCCC(=O)OC
Canonical SMILES:
CCCCCCCCCCCCCCCCCCCCC(=O)OC
InChI:
InChI=1S/C22H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-2/h3-21H2,1-2H3
InChIKey:
AJRICDSAJQHDSD-UHFFFAOYSA-N

Cite this record

CBID:104820 http://www.chembase.cn/molecule-104820.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl henicosanoate
IUPAC Traditional name
methyl henicosanoate
Synonyms
Heneicosanoic acid methyl ester
HENEICOSANOIC ACID METHYL ESTER
Methyl heneicosanoate
二十一酸甲酯
二十一烷酸甲酯
CAS Number
6064-90-0
EC Number
227-994-0
MDL Number
MFCD00009345
Beilstein Number
1792879
PubChem SID
24895567
162091788
24873814
PubChem CID
22434

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22434 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.62532  LogD (pH = 7.4) 8.62532 
Log P 8.62532  Molar Refractivity 104.8577 cm3
Polarizability 42.04512 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 20  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
crystalline expand Show data source
Melting Point
48-50 °C expand Show data source
48-50 °C(lit.) expand Show data source
Boiling Point
207 °C/4 mmHg(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
MSDS Link
Download expand Show data source
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
2-8°C expand Show data source
Purity
≥85% expand Show data source
~99% (capillary GC) expand Show data source
≥98.5% (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)19COOCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02157302 external link
Purity: >85%
May also contain 5-10% free acid.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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