Cyclohexyl anthranilate
Basic information
- CAS
7779-16-0- Standard SMILES
Nc1ccccc1C(=O)OC1CCCCC1- InChIKey
KFEZETDKFSMLMG-UHFFFAOYSA-N- Molecular formula
- C13H17NO2
- Average molar mass
- 219.28 g/mol
- Monoisotopic mass
- 219.12592879
Overview
Cyclohexyl anthranilate is a viscous yellow liquid. (NTP, 1992)
Names & identifiers
- Preferred name
- Cyclohexyl anthranilate
- IUPAC
- cyclohexyl 2-aminobenzoate
- English name
- CYCLOHEXYL ANTHRANILATE
- Molecular formula
- C13H17NO2
- Molecular weight
- 219.28
Names & synonyms
CYCLOHEXYL ANTHRANILATECyclohexyl 2-aminobenzoateBenzoic acid, 2-amino-, cyclohexyl esterAnthranilic acid, cyclohexyl esterFEMA No. 2350EINECS 231-920-2CCRIS 6007UNII-LDE0728B6ALDE0728B6AAI3-03469DTXSID6024884CYCLOHEXYL ANTHRANILATE [FHFI]
Show more names
FEMA 23502-Aminobenzoicacidcyclohexylester2-amino-benzoicacicyclohexylester
RefChem:129672DTXCID004884231-920-2KFEZETDKFSMLMG-UHFFFAOYSA-N7779-16-0MFCD00036492Cyclohexyl 2-aminobenzoate #SCHEMBL1532423
Database identifiers
- CAS
7779-16-0- PubChem CID
- 24510
- DTXSID
DTXSID6024884- ChEBI
CHEBI:179207- UNII
- LDE0728B6A
- EC Number
- 231-920-2
- Nikkaji
- J326.561G
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 236
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
1.117 at 66 °F (NTP, 1992) - Denser than water; will sink
1.015-1.021
Flavoring AgentsEU Flavoring substances
Solubility
less than 1 mg/mL at 73 °F (NTP, 1992)
Insoluble in water
Soluble (in ethanol)
Flash Pointgreater than 220 °F (NTP, 1992)
Boiling Point318 °C
Refractive Index1.571-1.577
Physical Description
Cyclohexyl anthranilate is a viscous yellow liquid. (NTP, 1992)
Pale yellow liquid; Faint, fruity, orangeblossom-like aroma
Physicochemical properties
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 98.9% (89 of 90) of all reports.
Not Classified
Aggregated GHS information provided per 90 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzoic acid, 2-amino-, cyclohexyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Benzoic acid, 2-amino-, cyclohexyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzoic acid, 2-amino-, cyclohexyl ester: Human health tier I assessment
Fire HazardsThis chemical is probably combustible. (NTP, 1992)
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity Profile
An aromatic amine and ester. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzoic acid, 2-amino-, cyclohexyl ester: ACTIVE
Applications
UsesCyclohexyl anthranilate is used in flavor compositions for imitation Grape, Apple, Banana, etc. Concentration in the finished product is normally mere traces.
General DescriptionViscous yellow liquid.
Preparation methods
PreparationFrom isatoic anhydride and cyclohexanol.
Additional notes
DefinitionChEBI: Cyclohexyl 2-aminobenzoate is a benzoate ester.
Suppliers
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Related reactions
0 records
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Compound notes
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