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128946-65-6 molecular structure
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4-hydroxynon-2-enal

ChemBase ID: 105231
Molecular Formular: C9H16O2
Molecular Mass: 156.22214
Monoisotopic Mass: 156.11502975
SMILES and InChIs

SMILES:
CCCCCC(O)/C=C/C=O
Canonical SMILES:
CCCCCC(/C=C/C=O)O
InChI:
InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3
InChIKey:
JVJFIQYAHPMBBX-UHFFFAOYSA-N

Cite this record

CBID:105231 http://www.chembase.cn/molecule-105231.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxynon-2-enal
IUPAC Systematic name
4-Hydroxynon-2-enal
IUPAC Traditional name
4 hydroxynonenal
Synonyms
4-Hydroxynonenal
4-Hydroxy-2-Nonenal;4-Hydroxynonenal
(±)-4-HYDROXYNON-2-ENAL
CAS Number
128946-65-6
29343-52-0
Beilstein Number
4660015 (2E,4R)
PubChem SID
162093330
PubChem CID
1693
5283344
CHEBI ID
32585
CHEMBL
454280
Chemspider ID
1630
MeSH Name
4-hydroxy-2-nonenal
Wikipedia Title
4-Hydroxynonenal

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
MP Biomedicals
02159148 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.856532  H Acceptors
H Donor LogD (pH = 5.5) 1.7529984 
LogD (pH = 7.4) 1.7529982  Log P 1.7529984 
Molar Refractivity 46.56 cm3 Polarizability 17.755043 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
0.944 g cm-3 expand Show data source
Partition Coefficient
1.897 expand Show data source
pKa
13.314 expand Show data source
pKb
0.683 expand Show data source
Storage Condition
-70°C expand Show data source
MSDS Link
Download expand Show data source
Purity
>97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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