Allyl octanoate
Basic information
- CAS
4230-97-1- Standard SMILES
C=CCOC(=O)CCCCCCC- InChIKey
PZGMUSDNQDCNAG-UHFFFAOYSA-N- Molecular formula
- C11H20O2
- Average molar mass
- 184.27 g/mol
- Monoisotopic mass
- 184.14632988
Overview
2-Propenyl octanoate is a fatty acid ester.
Names & identifiers
- Preferred name
- Allyl octanoate
- IUPAC
- prop-2-enyl octanoate
- English name
- ALLYL CAPRYLATE
- Molecular formula
- C11H20O2
- Molecular weight
- 184.28
Names & synonyms
Allyl octanoate4230-97-1Allyl caprylate2-Propenyl octanoateprop-2-enyl octanoateOctanoic acid, 2-propenyl esterAllyl octylate2-Propenyl octylateOCTANOIC ACID, ALLYL ESTERprop-2-en-1-yl octanoateAllyl n-octanoateFEMA No. 2037
Show more names
FEMA 2037AllocohepAids005097Aids-005097Bitter AllyALDEHYDE C-19ALLYL-N-CAPRYLATE
EINECS 224-184-9Octanoic acid, 2-propen-1-yl esterUNII-17ZH17CKME17ZH17CKMENSC 32645BRN 1768774AI3-36007NSC-32645
Database identifiers
- CAS
4230-97-1- PubChem CID
- 20219
- DTXSID
DTXSID9063370- ChEMBL
CHEMBL2229586- ChEBI
CHEBI:172058- UNII
- 17ZH17CKME
- EC Number
- 224-184-9
- Nikkaji
- J34.612H
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 9
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 141
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
FragrancesFragrance Ingredient (Allyl octanoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.872-0.880
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in glycerol & water, slightly soluble in propylene glycol, and soluble in ethanol and fixed oils
(in ethanol)
Boiling Point
87.00 to 88.00 °C. @ 5.50 mm Hg
222 °C
Refractive Index1.432-1.434
Physical DescriptionColourless to pale yellow oily liquid with a fruity odour and winey undertone
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
Danger
H302 (99.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 307 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H301: Toxic if swallowed [Danger Acute toxicity, oral]
Hazard information
Regulatory Information
Chemical: Octanoic acid, 2-propenyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Octanoic acid, 2-propenyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Aliphatic allyl esters: Human health tier II assessment
Hazard Classes and Categories
Acute Tox. 4 (99.7%)
Acute toxicity (ingestion) - category 3
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- RH0365000
- Toxicity
- rat,LD50,oral,570mg/kg (570mg/kg),Food and Cosmetics Toxicology. Vol. 16, Pg. 643, 1978.
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 InformationOctanoic acid, 2-propen-1-yl ester: ACTIVE
Applications
UsesAllyl Caprylate is a synthetic flavoring agent that is a colorless to light yellow liquid and has a fruity odor. It is alkali and mineral acid unstable and should be stored in glass, tin, or resin-lined containers. It is used to give flavors a fruity note and has application in dessert gels, puddings, beverages, and candy at 3–25 ppm.
Preparation methods
PreparationBy esterification of caprylic acid with allyl alcohol in benzene in the presence of naphthalene-β-sulfonic acid.
Upstream & downstream products
Upstream raw materials
Suppliers
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Related reactions
0 records
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Compound notes
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