Home > Compound List > Compound details
68293-31-2 molecular structure
click picture or here to close

7-hydroxy-6-methyl-2,3-dihydro-1H-inden-1-one

ChemBase ID: 141180
Molecular Formular: C10H10O2
Molecular Mass: 162.1852
Monoisotopic Mass: 162.06807956
SMILES and InChIs

SMILES:
Cc1ccc2c(c1O)C(=O)CC2
Canonical SMILES:
O=C1CCc2c1c(O)c(cc2)C
InChI:
InChI=1S/C10H10O2/c1-6-2-3-7-4-5-8(11)9(7)10(6)12/h2-3,12H,4-5H2,1H3
InChIKey:
ZASCFLVTYFAIBI-UHFFFAOYSA-N

Cite this record

CBID:141180 http://www.chembase.cn/molecule-141180.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-hydroxy-6-methyl-2,3-dihydro-1H-inden-1-one
IUPAC Traditional name
7-hydroxy-6-methyl-2,3-dihydroinden-1-one
Synonyms
7-Hydroxy-6-methyl-1-indanone
7-羟基-6-甲基-1-茚酮
CAS Number
68293-31-2
MDL Number
MFCD09865740
PubChem SID
162235415
PubChem CID
282219

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
701858 external link Add to cart Please log in.
Data Source Data ID
PubChem 282219 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.945716  H Acceptors
H Donor LogD (pH = 5.5) 2.6962576 
LogD (pH = 7.4) 2.6843083  Log P 2.696412 
Molar Refractivity 46.7478 cm3 Polarizability 17.542173 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
76-84 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Grade
technical grade expand Show data source
Empirical Formula (Hill Notation)
C10H10O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 701858 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle