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MFCD00673742 molecular structure
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4,4,4-trifluoro-3,3-dimethoxybutan-1-ol

ChemBase ID: 93039
Molecular Formular: C6H11F3O3
Molecular Mass: 188.1449496
Monoisotopic Mass: 188.06602887
SMILES and InChIs

SMILES:
OCCC(OC)(OC)C(F)(F)F
Canonical SMILES:
OCCC(C(F)(F)F)(OC)OC
InChI:
InChI=1S/C6H11F3O3/c1-11-5(12-2,3-4-10)6(7,8)9/h10H,3-4H2,1-2H3
InChIKey:
HRPKOTYDSMDAJA-UHFFFAOYSA-N

Cite this record

CBID:93039 http://www.chembase.cn/molecule-93039.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4,4-trifluoro-3,3-dimethoxybutan-1-ol
IUPAC Traditional name
4,4,4-trifluoro-3,3-dimethoxybutan-1-ol
Synonyms
3,3-Dimethoxy-4,4,4-trifluorobutan-1-ol
4,4,4-Trifluoro-3,3-dimethoxybutanol
MDL Number
MFCD00673742
PubChem SID
162079737
PubChem CID
2777108

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC0035 external link Add to cart Please log in.
Data Source Data ID
PubChem 2777108 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.781795  H Acceptors
H Donor LogD (pH = 5.5) 1.1730564 
LogD (pH = 7.4) 1.1730564  Log P 1.1730564 
Molar Refractivity 35.0954 cm3 Polarizability 13.519967 Å3
Polar Surface Area 38.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
58°C/5mm expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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