Allyl nonanoate
Basic information
- CAS
7493-72-3- Standard SMILES
C=CCOC(=O)CCCCCCCC- InChIKey
MFLWLDDOGSNSKO-UHFFFAOYSA-N- Molecular formula
- C12H22O2
- Average molar mass
- 198.3 g/mol
- Monoisotopic mass
- 198.16197994
Overview
Allyl nonanoate is a clear very slightly yellow liquid with a fruity odor. (NTP, 1992)
Names & identifiers
- Preferred name
- Allyl nonanoate
- IUPAC
- prop-2-enyl nonanoate
- English name
- Allyl Nonanoate
- Molecular formula
- C12H22O2
- Molecular weight
- 198.3
Names & synonyms
ALLYL NONANOATE7493-72-3Allyl pelargonateNonanoic acid, 2-propenyl esterNonanoic acid, allyl esterAllyl nonylate2-Propenyl nonanoate2-Propenyl pelargonatePROP-2-EN-1-YL NONANOATEAllyl n-nonanoateFEMA No. 2036Nonanoic acid, 2-propen-1-yl ester
Show more names
FEMA 2036Pelargonic acid allyl esterallyl nonan-1-oateAllyl Nonanoate >prop-2-enyl nonanoateALLYL NONANOATE 97+%
DTXSID3024447GKV2G6HUKEUNII-GKV2G6HUKEEINECS 231-334-7NSC 20974AI3-36010NSC-20974ALLYL NONANOATE [FHFI]
Database identifiers
- CAS
7493-72-3- PubChem CID
- 61410
- DTXSID
DTXSID3024447- ChEMBL
CHEMBL1506537- ChEBI
CHEBI:171828- UNII
- GKV2G6HUKE
- EC Number
- 231-334-7
- Nikkaji
- J118.084C
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 10
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 152
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
FragrancesFragrance Ingredient (Allyl nonanoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
0.841 at 68 °F (NTP, 1992) - Less dense than water; will float
0.872-0.880
Flavoring AgentsEU Flavoring substances
Solubility
less than 1 mg/mL at 68 °F (NTP, 1992)
Insoluble in water, soluble in essential oils, flavour chemicals, and ethanol
(in ethanol)
Flash Point84 °F (NTP, 1992)
Boiling Point
189 to 196 °F at 3 mmHg (NTP, 1992)
151.00 °C. @ 50.00 mm Hg
241-242 °C
Refractive Index1.430-1.436
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 186 reports by companies from 6 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: Nonanoic acid, 2-propenyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Nonanoic 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
DOT LabelFlammable Liquid
Fire HazardsThis chemical is flammable. (NTP, 1992)
Health HazardsExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity AlertsHighly Flammable
Reactivity Profile
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 InformationNonanoic acid, 2-propen-1-yl ester: ACTIVE
Applications
UsesAllyl Nonanoate is a synthetic flavoring agent that is a stable, color- less to light yellow liquid of fruity-cognac odor. it should be stored in glass or tin containers. it is used in fruit flavors like melon and pineapple for application in candy, ice cream, and beverages at 0.70–5 ppm.
General DescriptionClear very slightly yellow liquid with a fruity odor.
Preparation methods
PreparationBy esterification of nonanoic acid with allyl alcohol in benzene solution in the presence of naphthalene-β-sulfonic acid.
Upstream & downstream products
Upstream raw materials
Additional notes
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…