Heptyl heptanoate
Basic information
- CAS
624-09-9- Standard SMILES
CCCCCCCOC(=O)CCCCCC- InChIKey
QOIIBPAJVWFEPE-UHFFFAOYSA-N- Molecular formula
- C14H28O2
- Average molar mass
- 228.37 g/mol
- Monoisotopic mass
- 228.20893013
Overview
Heptyl heptanoate is a fatty acid ester.
Names & identifiers
- Preferred name
- Heptyl heptanoate
- IUPAC
- heptyl heptanoate
- English name
- heptyl heptanoate
- Molecular formula
- C14H28O2
- Molecular weight
- 228.37
Names & synonyms
Heptyl heptanoateHeptanoic acid, heptyl esterHeptyl heptoateUNII-BG2A3OKN56BG2A3OKN56EINECS 210-828-6AI3-020761-HEPTYL HEPTANOATEFEMA NO. 4341HEPTYL HEPTANOATE [FHFI]DTXSID80211450RefChem:145732
Show more names
Heptyl capronateHeptyl heptanoate natural (US), 98%
DTXCID80133941210-828-6QOIIBPAJVWFEPE-UHFFFAOYSA-N624-09-9heptanoic acid heptyl esterHeptylheptanoate1-HeptylheptanoateMFCD03701649
Database identifiers
- CAS
624-09-9- PubChem CID
- 69350
- DTXSID
DTXSID80211450- ChEBI
CHEBI:179775- UNII
- BG2A3OKN56
- EC Number
- 210-828-6
- Nikkaji
- J95.502G
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 12
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 155
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
SpringerMaterials PropertiesDensity
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.859-0.865 (20 °C)
Solubility
Insoluble in water, soluble in non-polar solvents
Soluble (in ethanol)
Boiling Point
276.00 to 277.00 °C. @ 760.00 mm Hg
276-277 °C
Melting Point-33 °C
Refractive Index1.428-1.432
Physical Description
Liquid
Liquid; Green 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.
Hazard information
Regulatory Information
Chemical: Heptanoic acid, heptyl ester
Heptanoic acid, heptyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Heptanoic acid, heptyl ester: Human health tier I assessment
Safety data
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Applications
UsesHeptyl heptanoate is a useful research chemical compound.
Usesflavors and fragrances
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Heptyl heptanoate is a fatty acid ester.
Suppliers
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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