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130535-83-0 molecular structure
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N-(hydroxymethyl)nonanamide

ChemBase ID: 295299
Molecular Formular: C10H21NO2
Molecular Mass: 187.27924
Monoisotopic Mass: 187.15722892
SMILES and InChIs

SMILES:
CCCCCCCCC(=O)NCO
Canonical SMILES:
CCCCCCCCC(=O)NCO
InChI:
InChI=1S/C10H21NO2/c1-2-3-4-5-6-7-8-10(13)11-9-12/h12H,2-9H2,1H3,(H,11,13)
InChIKey:
NDENIKIKWXFRDN-UHFFFAOYSA-N

Cite this record

CBID:295299 http://www.chembase.cn/molecule-295299.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(hydroxymethyl)nonanamide
IUPAC Traditional name
N-(hydroxymethyl)nonanamide
Synonyms
N-(Hydroxymethyl)nonanamide
N-(羟甲基)壬酰胺
CAS Number
130535-83-0
MDL Number
MFCD00156149
PubChem SID
180680830
PubChem CID
348823

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 348823 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.997871  H Acceptors
H Donor LogD (pH = 5.5) 1.9813344 
LogD (pH = 7.4) 1.9813335  Log P 1.9813344 
Molar Refractivity 52.6973 cm3 Polarizability 20.977282 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
83-87°C expand Show data source
Boiling Point
83-87°C expand Show data source
TSCA Listed
expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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