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14366-59-7 molecular structure
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1-(propan-2-yl)-2-(propan-2-yloxy)benzene

ChemBase ID: 171926
Molecular Formular: C12H18O
Molecular Mass: 178.27072
Monoisotopic Mass: 178.1357652
SMILES and InChIs

SMILES:
c1ccc(c(c1)OC(C)C)C(C)C
Canonical SMILES:
CC(Oc1ccccc1C(C)C)C
InChI:
InChI=1S/C12H18O/c1-9(2)11-7-5-6-8-12(11)13-10(3)4/h5-10H,1-4H3
InChIKey:
KPXDDAHZRPCKJH-UHFFFAOYSA-N

Cite this record

CBID:171926 http://www.chembase.cn/molecule-171926.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(propan-2-yl)-2-(propan-2-yloxy)benzene
IUPAC Traditional name
1-isopropoxy-2-isopropylbenzene
Synonyms
1-(1-Methylethoxy)-2-(1-methylethyl)benzene
o-Cumenyl Isopropyl Ether
Isopropyl 2-Isopropylphenyl Ether
CAS Number
14366-59-7
PubChem SID
164227836
PubChem CID
13531071

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC I872100 external link Add to cart
PubChem 13531071 external link
Data Source Data ID Price
TRC
I872100 external link Add to cart Please log in.
Data Source Data ID
PubChem 13531071 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8339667  LogD (pH = 7.4) 3.8339667 
Log P 3.8339667  Molar Refractivity 55.8794 cm3
Polarizability 22.00986 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - I872100 external link
Isopropyl 2-Isopropylphenyl Ether is used as a rearrangement isopropoxybenzene catalyst for the preparation of o-alkylated phenols. Isopropyl 2-Isopropylphenyl Ether is used in the preparation of potent subtype-selective retinoid x receptor (RXR) agonist.

REFERENCES

REFERENCES

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  • • Takamatsu, K. et al.: ChemMedChem, 3, 780 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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