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876717-50-9 molecular structure
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6-ethoxy-2,3-dihydro-1H-indene-5-carbaldehyde

ChemBase ID: 15452
Molecular Formular: C12H14O2
Molecular Mass: 190.23836
Monoisotopic Mass: 190.09937969
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)CCC2)OCC)C=O
Canonical SMILES:
CCOc1cc2CCCc2cc1C=O
InChI:
InChI=1S/C12H14O2/c1-2-14-12-7-10-5-3-4-9(10)6-11(12)8-13/h6-8H,2-5H2,1H3
InChIKey:
DGWSPLWUFBLCPY-UHFFFAOYSA-N

Cite this record

CBID:15452 http://www.chembase.cn/molecule-15452.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-ethoxy-2,3-dihydro-1H-indene-5-carbaldehyde
IUPAC Traditional name
6-ethoxy-2,3-dihydro-1H-indene-5-carbaldehyde
Synonyms
6-Ethoxy-5-indanecarbaldehyde
CAS Number
876717-50-9
MDL Number
MFCD06247351
PubChem SID
160978759
PubChem CID
3159686

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3159686 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8925705  LogD (pH = 7.4) 2.8925705 
Log P 2.8925705  Molar Refractivity 56.735 cm3
Polarizability 21.219725 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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