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6628-30-4 molecular structure
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2-(2-ethyl-1-hydroxybutyl)cyclohexan-1-ol

ChemBase ID: 110067
Molecular Formular: C12H24O2
Molecular Mass: 200.31776
Monoisotopic Mass: 200.17763001
SMILES and InChIs

SMILES:
CCC(CC)C(O)C1CCCCC1O
Canonical SMILES:
CCC(C(C1CCCCC1O)O)CC
InChI:
InChI=1S/C12H24O2/c1-3-9(4-2)12(14)10-7-5-6-8-11(10)13/h9-14H,3-8H2,1-2H3
InChIKey:
PKYNNTVDTHYWOQ-UHFFFAOYSA-N

Cite this record

CBID:110067 http://www.chembase.cn/molecule-110067.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-ethyl-1-hydroxybutyl)cyclohexan-1-ol
IUPAC Traditional name
2-(2-ethyl-1-hydroxybutyl)cyclohexan-1-ol
Synonyms
2-(α-HYDROXY-β-ETHYLBUTYL)CYCLOHEXANOL
CAS Number
6628-30-4
PubChem SID
162095560
PubChem CID
246925

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05213608 external link Add to cart Please log in.
Data Source Data ID
PubChem 246925 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.423275  H Acceptors
H Donor LogD (pH = 5.5) 2.443752 
LogD (pH = 7.4) 2.443752  Log P 2.443752 
Molar Refractivity 58.1934 cm3 Polarizability 23.339931 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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 - 05213608 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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