Allyl Heptanoate
Basic information
- CAS
142-19-8- Standard SMILES
C=CCOC(=O)CCCCCC- InChIKey
SJWKGDGUQTWDRV-UHFFFAOYSA-N- Molecular formula
- C10H18O2
- Average molar mass
- 170.25 g/mol
- Monoisotopic mass
- 170.13067981
Overview
2-Propenyl heptanoate is a fatty acid ester.
Names & identifiers
- Preferred name
- Allyl Heptanoate
- IUPAC
- prop-2-enyl heptanoate
- English name
- Allyl heptanoate
- Molecular formula
- C10H18O2
- Molecular weight
- 170.25
Names & synonyms
Allyl heptanoateAllyl heptylateAllyl enanthate2-Propenyl heptanoateAllyl heptoateProp-2-en-1-yl heptanoateHeptanoic acid, 2-propenyl esterHEPTANOIC ACID, ALLYL ESTERAllylester kyseliny enanthoveFEMA No. 2031Heptanoic acid, 2-propen-1-yl esterAllyl n-heptanoate
Show more names
FEMA 2031Enanthic acid allyl esterALLYLHEPTATAllylheptanoatAllylcoumarate
Allyl heptanoate (natural)NSC 20969DTXSID3044754allyl oenanthateUNII-AU4CYG9V68EINECS 205-527-1AU4CYG9V68Allylester kyseliny enanthove [Czech]
Database identifiers
- CAS
142-19-8- PubChem CID
- 8878
- DTXSID
DTXSID3044754- ChEMBL
CHEMBL2268885- ChEBI
CHEBI:180216- UNII
- AU4CYG9V68
- EC Number
- 205-527-1
- Nikkaji
- J36.956J
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 130
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
FragrancesFragrance Ingredient (Allyl heptanoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.880-0.885
Flavoring AgentsEU Flavoring substances
Solubility
63 mg/L @ 20 °C (exp)
1ml in 1ml 95% ethanol (in ethanol)
Endocrine DisruptorsPotential endocrine disrupting compound
Boiling Point
210.00 to 212.00 °C. @ 760.00 mm Hg
210 °C
Refractive Index1.426-1.430
Physical Description
Dry Powder; Liquid; Other Solid; Liquid; CBI
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
H301 (14.6%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P262, P264, P264+P265, P270, P273, P280, P301+P316, P301+P317, P302+P352, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2608 reports by companies from 49 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H227: Combustible liquid [Warning Flammable liquids]
Hazard information
Regulatory Information
Chemical: Heptanoic acid, 2-propenyl ester
Regulation (EC) No 1831/2003 (amended)
Heptanoic acid, 2-propen-1-yl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Heptanoic acid, 2-propen-1-yl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: Allyl heptanoate (EC: 205-527-1)
Allyl Heptanoate: 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. 3 (14.6%)
Acute toxicity (ingestion) - category 3
Flammable liquids - Category 4
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
U.S. Production2023: 8,500,000 - <10,000,000 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 108 consumer products that contain Allyl Heptanoate in the following categories is provided:
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 Information
All Other Chemical Product and Preparation Manufacturing
Heptanoic acid, 2-propen-1-yl ester: ACTIVE
Applications
OccurrenceHas apparently not been reported to occur in nature.
UsesAllyl heptanoate was one of the first to be Flavor and Extract Manufacturers Association-registered GRAS (generally recognized as safe). It can be used as part of ester complexes, primarily in fruit flavors like apple, pineapple, pear, plum, banana, fruit punch, and tropicals such as kiwi, papaya and mango. It can also play an important role in the fruity notes of aged cheeses, especially Parmesan, Asiago and grana padano.
General DescriptionAllyl heptanoate is a flavor and fragrance ingredient that may be present in karanda fruit. It has a fruity-pineapple, banana odour with mango and honey notes. It is widely used in tropical fruit composition; for perfumery applications the recommended usage level is up to 2%.
Suppliers
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Related reactions
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Compound notes
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