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29387-84-6 molecular structure
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3-(propan-2-yloxy)propan-1-ol

ChemBase ID: 45304
Molecular Formular: C6H14O2
Molecular Mass: 118.17416
Monoisotopic Mass: 118.09937969
SMILES and InChIs

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

Cite this record

CBID:45304 http://www.chembase.cn/molecule-45304.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(propan-2-yloxy)propan-1-ol
IUPAC Traditional name
1-propanol, 3-isopropoxy-
Synonyms
3-Isopropoxy-1-propanol
3-(propan-2-yloxy)propan-1-ol
CAS Number
29387-84-6
110-48-5
MDL Number
MFCD01696843
PubChem SID
162050067
PubChem CID
99378

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 99378 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.89969  H Acceptors
H Donor LogD (pH = 5.5) 0.26779014 
LogD (pH = 7.4) 0.26779014  Log P 0.26779014 
Molar Refractivity 33.3376 cm3 Polarizability 13.096364 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.413 expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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