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2363-71-5 molecular structure
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henicosanoic acid

ChemBase ID: 130772
Molecular Formular: C21H42O2
Molecular Mass: 326.55698
Monoisotopic Mass: 326.31848058
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCCCCC(=O)O
Canonical SMILES:
CCCCCCCCCCCCCCCCCCCCC(=O)O
InChI:
InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)
InChIKey:
CKDDRHZIAZRDBW-UHFFFAOYSA-N

Cite this record

CBID:130772 http://www.chembase.cn/molecule-130772.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
henicosanoic acid
IUPAC Traditional name
heneicosanoic acid
Synonyms
Heneicosanoic acid
二十一烷酸
CAS Number
2363-71-5
EC Number
219-113-3
MDL Number
MFCD00002805
Beilstein Number
1711889
PubChem SID
162225050
24895676
PubChem CID
16898

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16898 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9520197  H Acceptors
H Donor LogD (pH = 5.5) 7.823621 
LogD (pH = 7.4) 6.0644855  Log P 8.479426 
Molar Refractivity 100.0886 cm3 Polarizability 39.938065 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds 19 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
74-75 °C(lit.) expand Show data source
74-76 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 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
≥98.0% (GC) expand Show data source
≥99% (capillary GC) expand Show data source
Grade
analytical standard expand Show data source
purum expand Show data source
Linear Formula
CH3(CH2)19COOH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - H5149 external link
包装
1 g in poly bottle
100 mg in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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