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61940-71-4 molecular structure
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3-propoxypropane-1,2-diol

ChemBase ID: 90405
Molecular Formular: C6H14O3
Molecular Mass: 134.17356
Monoisotopic Mass: 134.09429431
SMILES and InChIs

SMILES:
O(CC(CO)O)CCC
Canonical SMILES:
CCCOCC(CO)O
InChI:
InChI=1S/C6H14O3/c1-2-3-9-5-6(8)4-7/h6-8H,2-5H2,1H3
InChIKey:
ZTKZJXGLCCVMLJ-UHFFFAOYSA-N

Cite this record

CBID:90405 http://www.chembase.cn/molecule-90405.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-propoxypropane-1,2-diol
IUPAC Traditional name
3-propoxypropane-1,2-diol
Synonyms
3-Propoxypropylene glycol
3-Propoxypropane-1,2-diol
CAS Number
61940-71-4
MDL Number
MFCD00128145
PubChem SID
162077215
PubChem CID
99037

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR60027 external link Add to cart Please log in.
Data Source Data ID
PubChem 99037 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.641532  H Acceptors
H Donor LogD (pH = 5.5) -0.31655717 
LogD (pH = 7.4) -0.3165574  Log P -0.31655717 
Molar Refractivity 34.5399 cm3 Polarizability 13.751487 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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