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126991-59-1 molecular structure
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8-(4-chlorophenyl)-1,4-dioxaspiro[4.5]dec-7-ene

ChemBase ID: 164511
Molecular Formular: C14H15ClO2
Molecular Mass: 250.7207
Monoisotopic Mass: 250.0760574
SMILES and InChIs

SMILES:
c1c(ccc(c1)C1=CCC2(CC1)OCCO2)Cl
Canonical SMILES:
Clc1ccc(cc1)C1=CCC2(CC1)OCCO2
InChI:
InChI=1S/C14H15ClO2/c15-13-3-1-11(2-4-13)12-5-7-14(8-6-12)16-9-10-17-14/h1-5H,6-10H2
InChIKey:
FSVPTHZYWZDTIK-UHFFFAOYSA-N

Cite this record

CBID:164511 http://www.chembase.cn/molecule-164511.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-(4-chlorophenyl)-1,4-dioxaspiro[4.5]dec-7-ene
IUPAC Traditional name
8-(4-chlorophenyl)-1,4-dioxaspiro[4.5]dec-7-ene
Synonyms
4-(4-Chlorophenyl)-4-hydroxycyclohexan-1-one Ethylene Ketal
8-(4-Chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-ol
CAS Number
126991-59-1
PubChem SID
162258646
PubChem CID
14617878

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC C377920 external link Add to cart
PubChem 14617878 external link
Data Source Data ID Price
TRC
C377920 external link Add to cart Please log in.
Data Source Data ID
PubChem 14617878 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5063562  LogD (pH = 7.4) 3.5063562 
Log P 3.5063562  Molar Refractivity 68.7954 cm3
Polarizability 26.679216 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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