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104-80-3 molecular structure
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[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol

ChemBase ID: 53274
Molecular Formular: C6H12O3
Molecular Mass: 132.15768
Monoisotopic Mass: 132.07864424
SMILES and InChIs

SMILES:
[C@H]1(CC[C@@H](O1)CO)CO
Canonical SMILES:
OC[C@@H]1CC[C@@H](O1)CO
InChI:
InChI=1S/C6H12O3/c7-3-5-1-2-6(4-8)9-5/h5-8H,1-4H2/t5-,6+
InChIKey:
YCZZQSFWHFBKMU-OLQVQODUSA-N

Cite this record

CBID:53274 http://www.chembase.cn/molecule-53274.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol
[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol
IUPAC Traditional name
[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol
[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol
Synonyms
2,5-Dihydroxymethyl tetrahydrofuran
((2R,5S)-Tetrahydrofuran-2,5-diyl)dimethanol
CAS Number
104-80-3
2144-40-3
MDL Number
MFCD03703415
PubChem SID
162058037
PubChem CID
12886254

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12886254 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.375458  H Acceptors
H Donor LogD (pH = 5.5) -0.73032296 
LogD (pH = 7.4) -0.730323  Log P -0.73032296 
Molar Refractivity 32.4785 cm3 Polarizability 13.042427 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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