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2612-28-4 molecular structure
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2-propylpropane-1,3-diol

ChemBase ID: 295791
Molecular Formular: C6H14O2
Molecular Mass: 118.17416
Monoisotopic Mass: 118.09937969
SMILES and InChIs

SMILES:
CCCC(CO)CO
Canonical SMILES:
CCCC(CO)CO
InChI:
InChI=1S/C6H14O2/c1-2-3-6(4-7)5-8/h6-8H,2-5H2,1H3
InChIKey:
FZHZPYGRGQZBCV-UHFFFAOYSA-N

Cite this record

CBID:295791 http://www.chembase.cn/molecule-295791.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-propylpropane-1,3-diol
IUPAC Traditional name
2-propylpropane-1,3-diol
Synonyms
1,1-Bis(hydroxymethyl)butane
2-n-Propyl-1,3-propanediol
2-正丙基-1,3-丙二醇
CAS Number
2612-28-4
MDL Number
MFCD00799394
PubChem SID
180681322
PubChem CID
7021156

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 7021156 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.098384  H Acceptors
H Donor LogD (pH = 5.5) 0.21974155 
LogD (pH = 7.4) 0.21974154  Log P 0.21974155 
Molar Refractivity 33.0374 cm3 Polarizability 13.0251875 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
TSCA Listed
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Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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