Basic information
- CAS
1551-44-6- Standard SMILES
CCCC(=O)OC1CCCCC1- InChIKey
VZHUBBUZNIULNM-UHFFFAOYSA-N- Molecular formula
- C10H18O2
- Average molar mass
- 170.25 g/mol
- Monoisotopic mass
- 170.13067981
Overview
Cyclohexyl butanoate is a fatty acid ester.
Names & identifiers
- Preferred name
- Cyclohexyl butyrate
- IUPAC
- cyclohexyl butanoate
- English name
- Cyclohexyl butyrate
- Molecular formula
- C10H18O2
- Molecular weight
- 170.25
Names & synonyms
Cyclohexyl butyrateCyclohexyl butanoateButanoic acid, cyclohexyl esterCyclohexanyl butyrateButyric acid, cyclohexyl esterCyclohexyl n-butyrateButyric Acid Cyclohexyl EsterFEMA No. 2351Cyclohexanol butanoateCCRIS 6553n-Butyric acid cyclohexyl esterEINECS 216-290-9
Show more names
cyclohexylbutanoateFEMA 2351CyclohexylbutyratCyclohexyl blatyrateButyric acid cyclohexyl
UNII-FHH53Z3I16NSC 53950BRN 2083414FHH53Z3I16AI3-06059BUTANOIC ACID CYCLOHEXYL ESTERNSC-53950DTXSID8061769
Database identifiers
- CAS
1551-44-6- PubChem CID
- 243783
- DTXSID
DTXSID8061769- ChEBI
CHEBI:180203- UNII
- FHH53Z3I16
- EC Number
- 216-290-9
- Nikkaji
- J1.241F
Properties
Computed structural properties
- XLogP
- 2.8
- 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
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
SpringerMaterials PropertiesDielectric constant
FragrancesFragrance Ingredient (Cyclohexyl butyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.953-0.959
Flavoring AgentsEU Flavoring substances
Solubility
slightly
almost insoluble in water
Miscible at room temperature (in ethanol)
Boiling Point
212.00 °C. @ 760.00 mm Hg
212 °C
Refractive Index1.439-1.451
Physical DescriptionColourless liquid; fresh floral odour reminiscent of benzyl butyrate; intense sweet taste
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (237 of 237) of all reports.
Not Classified
Aggregated GHS information provided per 237 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Butanoic acid, cyclohexyl ester
Regulation (EC) No 1334/2008 (amended)
Butanoic acid, cyclohexyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, cyclohexyl ester: Environment tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- ES8915000
- hs_code
- 2915.60.5000
- Toxicity
- guinea pig,LD50,skin,> 5gm/kg (5000mg/kg),Food and Chemical Toxicology. Vol. 26, Pg. 293, 1988.
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- safety_code
- 24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H227-H303
- Precautionary statements
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationButanoic acid, cyclohexyl ester: ACTIVE
Applications
OccurrenceReported found in kumquat peel oil and passion fruit juice.
UsesCyclohexyl Butyrate is a synthetic flavoring agent that is a stable, colorless liquid of fruity odor. it should be stored in glass, tin, or resin-lined containers. it is used in pineapple, apricot, banana, and berry flavor with applications in beverages, ice cream, and candy at 4–9 ppm.
Preparation methods
PreparationBy esterification of cyclohexanol with isobutyric acid
Upstream & downstream products
Upstream raw materials
Suppliers86 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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