Home > Compound List > Compound details
74926-89-9 molecular structure
click picture or here to close

2-(prop-1-en-2-yl)-6-(propan-2-yl)phenol

ChemBase ID: 171849
Molecular Formular: C12H16O
Molecular Mass: 176.25484
Monoisotopic Mass: 176.12011513
SMILES and InChIs

SMILES:
c1c(c(c(cc1)C(=C)C)O)C(C)C
Canonical SMILES:
CC(c1cccc(c1O)C(=C)C)C
InChI:
InChI=1S/C12H16O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-7,9,13H,1H2,2-4H3
InChIKey:
GJROCIUTKTZPSH-UHFFFAOYSA-N

Cite this record

CBID:171849 http://www.chembase.cn/molecule-171849.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(prop-1-en-2-yl)-6-(propan-2-yl)phenol
IUPAC Traditional name
2-isopropyl-6-(prop-1-en-2-yl)phenol
Synonyms
2-(1-Methylethenyl)-6-(1-methylethyl)phenol
2-Isopropenyl-6-isopropylphenol
CAS Number
74926-89-9
PubChem SID
164227759
PubChem CID
19710759

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC I822850 external link Add to cart
PubChem 19710759 external link
Data Source Data ID Price
TRC
I822850 external link Add to cart Please log in.
Data Source Data ID
PubChem 19710759 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.832492  H Acceptors
H Donor LogD (pH = 5.5) 3.9507663 
LogD (pH = 7.4) 3.9491942  Log P 3.9507864 
Molar Refractivity 56.198 cm3 Polarizability 21.778093 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - I822850 external link
2-Isopropenyl-6-isopropylphenol is an alkylphenol derivative with anesthetic activity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • James, R. et al.: J. Med. Chem., 23, 1350 (1980)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle