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80246-70-4 molecular structure
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ethyl 2-cycloheptylacetate

ChemBase ID: 296082
Molecular Formular: C11H20O2
Molecular Mass: 184.2753
Monoisotopic Mass: 184.14632988
SMILES and InChIs

SMILES:
CCOC(=O)CC1CCCCCC1
Canonical SMILES:
CCOC(=O)CC1CCCCCC1
InChI:
InChI=1S/C11H20O2/c1-2-13-11(12)9-10-7-5-3-4-6-8-10/h10H,2-9H2,1H3
InChIKey:
WBZGWMNNCXEKSC-UHFFFAOYSA-N

Cite this record

CBID:296082 http://www.chembase.cn/molecule-296082.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-cycloheptylacetate
IUPAC Traditional name
ethyl 2-cycloheptylacetate
Synonyms
Cycloheptylacetic acid ethyl ester
Ethyl cycloheptaneacetate
Ethyl cycloheptylacetate
环庚基乙酸乙酯
CAS Number
80246-70-4
MDL Number
MFCD08437072
PubChem SID
180681613
PubChem CID
14322005

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 14322005 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0260286  LogD (pH = 7.4) 3.0260286 
Log P 3.0260286  Molar Refractivity 52.5397 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)
Boiling Point
80-85°C/2mm expand Show data source
Refractive Index
1.4525 expand Show data source
TSCA Listed
expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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