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3343-33-7 molecular structure
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hexadecanoic acid

ChemBase ID: 131733
Molecular Formular: C16H32O2
Molecular Mass: 256.42408
Monoisotopic Mass: 256.24023026
SMILES and InChIs

SMILES:
C(CCCCCC)CCCCCCCCC(=O)O
Canonical SMILES:
CCCCCCCCCCCCCCCC(=O)O
InChI:
InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
InChIKey:
IPCSVZSSVZVIGE-UHFFFAOYSA-N

Cite this record

CBID:131733 http://www.chembase.cn/molecule-131733.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hexadecanoic acid
IUPAC Traditional name
palmitic acid
Synonyms
Palmitic acid-[9,10-3H]
CAS Number
3343-33-7
MDL Number
MFCD00214361
PubChem SID
162226010
24898150
PubChem CID
134554

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 134554 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9520197  H Acceptors
H Donor LogD (pH = 5.5) 5.600777 
LogD (pH = 7.4) 3.8416421  Log P 6.2565827 
Molar Refractivity 77.0836 cm3 Polarizability 30.713764 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Mass Shift
M+4 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
R expand Show data source
UN Number
2910 expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
7 expand Show data source
Risk Statements
11 expand Show data source
Safety Statements
16 expand Show data source
RID/ADR
UN 2910 7 expand Show data source
Storage Temperature
-20°C expand Show data source
Gene Information
human ... FABP2(2169), FABP3(2170), FABP4(2167), FABP5L7(728641) expand Show data source
Extent of Labeling
30-60 Ci/mmol expand Show data source
Shipped in
dry ice expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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