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63126-48-7 molecular structure
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3-ethyloctan-4-ol

ChemBase ID: 112560
Molecular Formular: C10H22O
Molecular Mass: 158.28108
Monoisotopic Mass: 158.16706532
SMILES and InChIs

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

Cite this record

CBID:112560 http://www.chembase.cn/molecule-112560.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethyloctan-4-ol
IUPAC Traditional name
3-ethyloctan-4-ol
Synonyms
3-ETHYL-4-OCTANOL
CAS Number
63126-48-7
PubChem SID
162098198
PubChem CID
143954

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05224631 external link Add to cart Please log in.
Data Source Data ID
PubChem 143954 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) 3.443098  LogD (pH = 7.4) 3.443098 
Log P 3.443098  Molar Refractivity 49.3523 cm3
Polarizability 19.78336 Å3 Polar Surface Area 20.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 19.40069  H Acceptors
H Donor

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05224631 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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