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5830-30-8 molecular structure
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N,N-dimethylhexanamide

ChemBase ID: 109566
Molecular Formular: C8H17NO
Molecular Mass: 143.22668
Monoisotopic Mass: 143.13101417
SMILES and InChIs

SMILES:
CCCCCC(=O)N(C)C
Canonical SMILES:
CCCCCC(=O)N(C)C
InChI:
InChI=1S/C8H17NO/c1-4-5-6-7-8(10)9(2)3/h4-7H2,1-3H3
InChIKey:
OAERLTPBKQBWHJ-UHFFFAOYSA-N

Cite this record

CBID:109566 http://www.chembase.cn/molecule-109566.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-dimethylhexanamide
IUPAC Traditional name
hexanamide, N,N-dimethyl-
Synonyms
N,N-DIMETHYLHEXANAMIDE TECHNICAL GRADE
N,N-Dimethylcaproamide
N,N-Dimethylhexanamide
N,N-二甲基己酰胺
CAS Number
5830-30-8
EC Number
227-406-2
MDL Number
MFCD00043671
Beilstein Number
1747074
PubChem SID
162095230
PubChem CID
22084

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22084 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4513055  LogD (pH = 7.4) 1.4513056 
Log P 1.4513056  Molar Refractivity 42.6892 cm3
Polarizability 16.67138 Å3 Polar Surface Area 20.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
80°C/1mm expand Show data source
Density
0.890 expand Show data source
Refractive Index
1.4490 expand Show data source
RTECS
MN7950000 expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H302 expand Show data source
GHS Precautionary statements
P264-P270-P301+P312-P330-P501A expand Show data source
Purity
98% expand Show data source
Grade
TECHNICAL expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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