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19780-44-0 molecular structure
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4-ethylhexan-3-ol

ChemBase ID: 295565
Molecular Formular: C8H18O
Molecular Mass: 130.22792
Monoisotopic Mass: 130.1357652
SMILES and InChIs

SMILES:
CCC(CC)C(CC)O
Canonical SMILES:
CCC(C(CC)O)CC
InChI:
InChI=1S/C8H18O/c1-4-7(5-2)8(9)6-3/h7-9H,4-6H2,1-3H3
InChIKey:
BOJLCKCCKQMGKD-UHFFFAOYSA-N

Cite this record

CBID:295565 http://www.chembase.cn/molecule-295565.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethylhexan-3-ol
IUPAC Traditional name
4-ethylhexan-3-ol
Synonyms
Ethyl 3-pentyl carbinol
4-Ethyl-3-hexanol
4-乙基-3-己醇
CAS Number
19780-44-0
MDL Number
MFCD00021917
PubChem SID
180681096
PubChem CID
140585

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 140585 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.150904  H Acceptors
H Donor LogD (pH = 5.5) 2.5539608 
LogD (pH = 7.4) 2.5539608  Log P 2.5539608 
Molar Refractivity 40.1503 cm3 Polarizability 16.091919 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36/37/39 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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