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5452-75-5 molecular structure
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ethyl 2-cyclohexylacetate

ChemBase ID: 110098
Molecular Formular: C10H18O2
Molecular Mass: 170.24872
Monoisotopic Mass: 170.13067982
SMILES and InChIs

SMILES:
CCOC(=O)CC1CCCCC1
Canonical SMILES:
CCOC(=O)CC1CCCCC1
InChI:
InChI=1S/C10H18O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h9H,2-8H2,1H3
InChIKey:
ZBDAMDWKXGTKBT-UHFFFAOYSA-N

Cite this record

CBID:110098 http://www.chembase.cn/molecule-110098.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-cyclohexylacetate
IUPAC Traditional name
ethyl 2-cyclohexylacetate
Synonyms
Ethyl cyclohexylacetate
Ethyl cyclohexaneacetate
Ethyl 2-cyclohexylacetate
ETHYL CYCLOHEXYLACETATE
环己基乙酸乙酯
CAS Number
5452-75-5
EC Number
226-695-2
MDL Number
MFCD00001517
Beilstein Number
2043392
PubChem SID
24894453
162095563
PubChem CID
21595

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21595 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.58146  LogD (pH = 7.4) 2.58146 
Log P 2.58146  Molar Refractivity 47.9387 cm3
Polarizability 19.182886 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
211-212 °C/766 mmHg(lit.) expand Show data source
Flash Point
183 °F expand Show data source
84 °C expand Show data source
Density
0.948 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.444(lit.) expand Show data source
RTECS
GU6555000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
≥98% expand Show data source
95+% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H11CH2CO2C2H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05213738 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - E20705 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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