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19780-78-0 molecular structure
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4-ethyloctan-2-ol

ChemBase ID: 295569
Molecular Formular: C10H22O
Molecular Mass: 158.28108
Monoisotopic Mass: 158.16706532
SMILES and InChIs

SMILES:
CCCCC(CC)CC(C)O
Canonical SMILES:
CCCCC(CC(O)C)CC
InChI:
InChI=1S/C10H22O/c1-4-6-7-10(5-2)8-9(3)11/h9-11H,4-8H2,1-3H3
InChIKey:
GVKBTEISGUWZEJ-UHFFFAOYSA-N

Cite this record

CBID:295569 http://www.chembase.cn/molecule-295569.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethyloctan-2-ol
IUPAC Traditional name
4-ethyloctan-2-ol
Synonyms
4-Ethyl-2-octanol, erythro + threo
4-乙基-2-辛醇, 苏式赤式混合物 98%
CAS Number
19780-78-0
MDL Number
MFCD00046660
PubChem SID
180681100
PubChem CID
542469

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 542469 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.892742  H Acceptors
H Donor LogD (pH = 5.5) 3.2871907 
LogD (pH = 7.4) 3.2871907  Log P 3.2871907 
Molar Refractivity 49.5063 cm3 Polarizability 19.78336 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
1.4361 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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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