Ethyl cyclohexylacetate
Basic information
- CAS
5452-75-5- Standard SMILES
CCOC(=O)CC1CCCCC1- InChIKey
ZBDAMDWKXGTKBT-UHFFFAOYSA-N- Molecular formula
- C10H18O2
- Average molar mass
- 170.25 g/mol
- Monoisotopic mass
- 170.13067981
Names & identifiers
- Preferred name
- Ethyl cyclohexylacetate
- IUPAC
- ethyl 2-cyclohexylacetate
- English name
- Ethyl cyclohexylacetate
- Molecular formula
- C10H18O2
- Molecular weight
- 170.25
Names & synonyms
Ethyl cyclohexylacetateethyl 2-cyclohexylacetateEthyl cyclohexaneacetateCYCLOHEXANEACETIC ACID, ETHYL ESTERethyl cyclohexyl acetateCyclohexylacetic acid ethyl esterEINECS 226-695-2NSC 18985UNII-V36O028G9RBRN 2043392AI3-14042V36O028G9R
Show more names
AI314042AI3 14042Ethyl cylohexylacetateEthyl Cyclohexylacetate >ETHYL CYCLOHEXYLACETATE, 98+%Ethyl cyclohexaneacetate >=98%
NSC-18985DTXSID4063901ZBDAMDWKXGTKBT-UHFFFAOYSA-4-09-00-00038 (Beilstein Handbook Reference)ETHYL .ALPHA.-CYCLOHEXYLACETATERefChem:138904DTXCID4041737ETHYL ALPHA-CYCLOHEXYLACETATE
Database identifiers
- CAS
5452-75-5- PubChem CID
- 21595
- DTXSID
DTXSID4063901- UNII
- V36O028G9R
- EC Number
- 226-695-2
- Nikkaji
- J48.533K
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 137
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Esters, Other
SpringerMaterials PropertiesOptical coefficient
Flavoring AgentsEU Flavoring substances
Physical DescriptionLiquid; [Alfa Aesar MSDS]
Physicochemical properties
- Boiling point
- 211 · 211-212 °C/766 mmHg (lit.)
- Density
- 0.948 g/mL · 0.948 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.444(lit.)
- FLAVIS Number
- 9.829 · 09.829 | Ethyl cyclohexyl acetate
- Flash point
- 176 °F · 176 °F
- storage temp.
- 2 · 2-8°C
- solubility
- Insoluble in water, soluble in alcohol and oils
- form
- clear liquid
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information
Chemical: Cyclohexaneacetic acid, ethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Other Safety InformationIMAP assessments - Cyclohexaneacetic acid, ethyl ester: Human health tier I assessment
Hazards SummaryIntravenous LD50 (mouse) = 56 mg/kg; [RTECS] Safe when used as a flavoring agent in food; [EFSA] May cause irritation; [Alfa Aesar MSDS]
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- GU6555000
- ridadr
- NA 1993 / PGIII
- hs_code
- 29162000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H227
- Precautionary statements
- P210e-P280a-P370+P378a-P501a-P210-P280-P370+P378-P403+P235-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationCyclohexaneacetic acid, ethyl ester: INACTIVE
Applications
UsesEthyl Cyclohexylacetate is used in fruit and Honey imitation flavors at concentrations equivalent to about 20 ppm in the finished product. It acts partly as a blender, partly as a tixative for some of the more volatile alifatic fruit esters, or the lower Phenylacetates in Honey bases.
Upstream & downstream products
Downstream products
Related reactions
4 records
Compound notes
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