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7769-79-1 molecular structure
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2-aminohexadecanoic acid

ChemBase ID: 158129
Molecular Formular: C16H33NO2
Molecular Mass: 271.43872
Monoisotopic Mass: 271.2511293
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCC(C(=O)O)N
Canonical SMILES:
CCCCCCCCCCCCCCC(C(=O)O)N
InChI:
InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14,17H2,1H3,(H,18,19)
InChIKey:
XELWBYCKQCNAGY-UHFFFAOYSA-N

Cite this record

CBID:158129 http://www.chembase.cn/molecule-158129.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-aminohexadecanoic acid
IUPAC Traditional name
2-aminohexadecanoic acid
Synonyms
2-Aminopalmitic acid
2-Aminohexadecanoic acid
2-氨基棕榈酸
2-氨基十六烷酸
CAS Number
7769-79-1
MDL Number
MFCD01862889
Beilstein Number
1785113
PubChem SID
24846143
162252265
PubChem CID
409322

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
08051 external link Add to cart Please log in.
Data Source Data ID
PubChem 409322 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.68233  H Acceptors
H Donor LogD (pH = 5.5) 3.0165231 
LogD (pH = 7.4) 3.0140455  Log P 3.0168145 
Molar Refractivity 80.2333 cm3 Polarizability 32.238686 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~220 °C (dec.) 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
≥95% (NT) expand Show data source
Grade
technical expand Show data source
Empirical Formula (Hill Notation)
C16H33NO2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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