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4527-76-8 molecular structure
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4-(oxolan-2-yl)butan-2-ol

ChemBase ID: 11116
Molecular Formular: C8H16O2
Molecular Mass: 144.21144
Monoisotopic Mass: 144.11502975
SMILES and InChIs

SMILES:
O1C(CCC(O)C)CCC1
Canonical SMILES:
CC(CCC1CCCO1)O
InChI:
InChI=1S/C8H16O2/c1-7(9)4-5-8-3-2-6-10-8/h7-9H,2-6H2,1H3
InChIKey:
JBLNBMHKAAHKDC-UHFFFAOYSA-N

Cite this record

CBID:11116 http://www.chembase.cn/molecule-11116.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(oxolan-2-yl)butan-2-ol
IUPAC Traditional name
4-(oxolan-2-yl)butan-2-ol
Synonyms
4-(Tetrahydro-furan-2-yl)-butan-2-ol
CAS Number
4527-76-8
MDL Number
MFCD00458139
PubChem SID
160974423
PubChem CID
227181

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 227181 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.659765  H Acceptors
H Donor LogD (pH = 5.5) 0.8939094 
LogD (pH = 7.4) 0.8939094  Log P 0.8939094 
Molar Refractivity 40.4448 cm3 Polarizability 16.049152 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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