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1551-43-5 molecular structure
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cyclohexyl pentanoate

ChemBase ID: 295724
Molecular Formular: C11H20O2
Molecular Mass: 184.2753
Monoisotopic Mass: 184.14632988
SMILES and InChIs

SMILES:
CCCCC(=O)OC1CCCCC1
Canonical SMILES:
CCCCC(=O)OC1CCCCC1
InChI:
InChI=1S/C11H20O2/c1-2-3-9-11(12)13-10-7-5-4-6-8-10/h10H,2-9H2,1H3
InChIKey:
YLCHTSSXNSNXSW-UHFFFAOYSA-N

Cite this record

CBID:295724 http://www.chembase.cn/molecule-295724.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cyclohexyl pentanoate
IUPAC Traditional name
cyclohexyl pentanoate
Synonyms
Cyclohexyl pentanoate
Valeric acid cyclohexyl ester
Cyclohexyl valerate
戊酸环己酯
CAS Number
1551-43-5
EC Number
216-289-3
MDL Number
MFCD00046355
PubChem SID
180681255
PubChem CID
73772

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 73772 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.311492  LogD (pH = 7.4) 3.311492 
Log P 3.311492  Molar Refractivity 52.2559 cm3
Polarizability 21.023832 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
1.4450 expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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