Basic information
- CAS
2306-88-9- Standard SMILES
CCCCCCCCOC(=O)CCCCCCC- InChIKey
DJNTZVRUYMHBTD-UHFFFAOYSA-N- Molecular formula
- C16H32O2
- Average molar mass
- 256.42 g/mol
- Monoisotopic mass
- 256.24023026
Overview
Octyl octanoate is a carboxylic ester.
Names & identifiers
- Preferred name
- Octyl caprylate
- IUPAC
- octyl octanoate
- English name
- FEMA 2811
- Molecular formula
- C16H32O2
- Molecular weight
- 256.42
Names & synonyms
Octyl octanoateOctyl caprylate2306-88-9Octanoic acid, octyl estern-Octyl caprylateFEMA No. 2811MM00XO86JQDTXSID3062318RefChem:167890DTXCID7036799218-980-5Octyl octylate
Show more names
Octyloctanoatn-Octyloctanoate1-Octanol octanoateOCTYL OCTANOATE 98+%octanoicacidoctylesterOctanoicacid,octylester
caprylyl caprylateFema 2811UNII-MM00XO86JQOCTANOIC ACID OCTYL ESTEREINECS 218-980-5NSC 23957AI3-31017EC 218-980-5
Database identifiers
- CAS
2306-88-9- PubChem CID
- 61294
- DTXSID
DTXSID3062318- ChEBI
CHEBI:174371- UNII
- MM00XO86JQ
- EC Number
- 218-980-5
- Nikkaji
- J115.088J
Properties
Computed structural properties
- XLogP
- 6.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 14
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 178
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
CosmeticsCosmetic ingredients (Caprylyl Caprylate) -> CIR (Cosmetic Ingredient Review)
SpringerMaterials PropertiesDensity
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.8554
Flavoring AgentsEU Flavoring substances
Solubility
soluble in alcohol; insoluble in water
(in ethanol)
Boiling Point
306.00 to 307.00 °C. @ 760.00 mm Hg
306-307 °C
Melting Point-18.1 °C
Refractive Index1.4352-1.4925
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (203 of 203) of all reports.
Not Classified
Aggregated GHS information provided per 203 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Octanoic acid, octyl ester
REACH registered substance: Octyl octanoate (EC: 218-980-5)
Octanoic acid, octyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Octanoic acid, octyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
Toxicology
Toxicity Summary
The CIR Expert Panel concluded that the alkyl esters, listed subsequently, are safe in the present practices of use and concentration described in this safety assessment when formulated to be non-irritating.
Safe for use in cosmetics, with qualifications
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- -
- tsca
- TSCA listed
- Storage Class
- 10 - Combustible liquids
- REACH Registrations
- Active
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
UsesCIR ingredient: Caprylyl Caprylate
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationOctanoic acid, octyl ester: ACTIVE
Applications
DescriptionOctyl octanoate has a faint, fatty odor reminiscent of green tea with an oily, fruity, sweet, mildly green taste. May be prepared by esterification of octanoic acid with octyl alcohol in the presence of HCl catalyst; or by passing vapors of octanoic acid and hydrogen over a copper chromium oxide catalyst at high temperature (320°C).
UsesFEMA 2811 finds limited use in flavor compositions, mainly in Citrus complexes, Cherry, Grape, Pineapple, Plum and other fruit imitation flavors. The concentration is normally about 0.5 to 2 ppm in the finished product.
Preparation methods
PreparationBy esterification of octanoic acid with octyl alcohol in the presence of HCl catalyst; or by passing vapors of octanoic acid and hydrogen over a copper chromium oxide catalyst at high temperature (320°C).
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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