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3725-30-2 molecular structure
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cycloocta-1,3,6-triene

ChemBase ID: 126806
Molecular Formular: C8H10
Molecular Mass: 106.165
Monoisotopic Mass: 106.07825032
SMILES and InChIs

SMILES:
C1C=CCC=CC=C1
Canonical SMILES:
C1=CCC=CC=CC1
InChI:
InChI=1S/C8H10/c1-2-4-6-8-7-5-3-1/h1-4,7-8H,5-6H2
InChIKey:
LHNSMWDERKGLJK-UHFFFAOYSA-N

Cite this record

CBID:126806 http://www.chembase.cn/molecule-126806.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cycloocta-1,3,6-triene
IUPAC Systematic name
Cycloocta-1,3,6-triene
IUPAC Traditional name
1,3,6-cyclooctatriene
Synonyms
Cycloocta-1,3,6-triene
CAS Number
3725-30-2
Beilstein Number
1848165
PubChem SID
162221134
PubChem CID
5367250
34696
CHEBI ID
37892
Chemspider ID
4518805
Gmelin ID
260126
Wikipedia Title
Cycloocta-1,3,6-triene

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4707844  LogD (pH = 7.4) 2.4707844 
Log P 2.4707844  Molar Refractivity 40.1578 cm3
Polarizability 14.09487 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Melting Point
-59.15°C (214K) expand Show data source
Boiling Point
67.85°C (341K) (at 8.0 kPa) expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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