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10094-36-7 molecular structure
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ethyl 3-cyclohexylpropanoate

ChemBase ID: 112279
Molecular Formular: C11H20O2
Molecular Mass: 184.2753
Monoisotopic Mass: 184.14632988
SMILES and InChIs

SMILES:
CCOC(=O)CCC1CCCCC1
Canonical SMILES:
CCOC(=O)CCC1CCCCC1
InChI:
InChI=1S/C11H20O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h10H,2-9H2,1H3
InChIKey:
NRVPMFHPHGBQLP-UHFFFAOYSA-N

Cite this record

CBID:112279 http://www.chembase.cn/molecule-112279.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-cyclohexylpropanoate
IUPAC Traditional name
ethyl 3-cyclohexylpropanoate
Synonyms
ETHYL CYCLOHEXANEPROPIONATE
Ethyl cyclohexanepropionate
环己基丙酸乙酯
CAS Number
10094-36-7
EC Number
233-222-3
MDL Number
MFCD00001526
PubChem SID
24901073
162097417
PubChem CID
61466
FEMA ID
2431
Council of Europe Number
2095
Flavis Number
9.488

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 61466 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
91-94 °C/8 mmHg(lit.) expand Show data source
Flash Point
122 °F expand Show data source
50 °C expand Show data source
Density
0.848 g/ml expand Show data source
0.94 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.448(lit.) expand Show data source
Organoleptic
peach; pear; sweet expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
UN Number
3272 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
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10 expand Show data source
R:10 expand Show data source
Safety Statements
16 expand Show data source
S:9-16-29 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3272 3/PG 3 expand Show data source
Regulation Compliance
FDA 21 CFR (172.515) expand Show data source
Purity
≥99% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C11H20O2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05223301 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W243108 external link
Packaging
1 kg in glass bottle
100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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