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1072-21-5 molecular structure
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hexanedial

ChemBase ID: 69770
Molecular Formular: C6H10O2
Molecular Mass: 114.1424
Monoisotopic Mass: 114.06807956
SMILES and InChIs

SMILES:
C(=O)CCCCC=O
Canonical SMILES:
O=CCCCCC=O
InChI:
InChI=1S/C6H10O2/c7-5-3-1-2-4-6-8/h5-6H,1-4H2
InChIKey:
UMHJEEQLYBKSAN-UHFFFAOYSA-N

Cite this record

CBID:69770 http://www.chembase.cn/molecule-69770.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hexanedial
IUPAC Traditional name
adipaldehyde
Synonyms
Adipaldehyde
CAS Number
1072-21-5
PubChem SID
162035495
PubChem CID
70620

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
075277 external link Add to cart Please log in.
Data Source Data ID
PubChem 70620 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.168136  H Acceptors
H Donor LogD (pH = 5.5) 0.17342186 
LogD (pH = 7.4) 0.17342184  Log P 0.17342186 
Molar Refractivity 30.8882 cm3 Polarizability 11.939923 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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