Basic information
- CAS
7493-82-5- Standard SMILES
CCCCCCC(=O)OCCCCC- InChIKey
PSQMUBJRXIGVIT-UHFFFAOYSA-N- Molecular formula
- C12H24O2
- Average molar mass
- 200.32 g/mol
- Monoisotopic mass
- 200.17763
Overview
Pentyl heptanoate is a fatty acid ester.
Names & identifiers
- Preferred name
- Amyl heptanoate
- IUPAC
- pentyl heptanoate
- English name
- Amyl Heptanoate
- Molecular formula
- C12H24O2
- Molecular weight
- 200.32
Names & synonyms
Pentyl heptanoateAMYL HEPTANOATE7493-82-5Heptanoic acid, pentyl esterAmyl heptylateAmyl heptoateAmyl oenanthateFEMA No. 2073I91PDA80HTN-AMYL HEPTANOATEEINECS 231-342-0NSC 46129
Show more names
FEMA 2073Amyl heptanoteAMyl EnanthateN-AMYL-HEPTANOATEAMYL-HEPTANOATEFCCn-Pentyl heptanoateheptanoicacidpentylester
NSC-46129AMYL HEPTANOATE [FCC]AI3-33582AMYL HEPTANOATE [FHFI]DTXSID3064724RefChem:557939DTXCID7047722231-342-0
Database identifiers
- CAS
7493-82-5- PubChem CID
- 61415
- DTXSID
DTXSID3064724- ChEBI
CHEBI:179752- UNII
- I91PDA80HT
- EC Number
- 231-342-0
- Nikkaji
- J115.081B
Properties
Computed structural properties
- XLogP
- 4.4
- 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
- 132
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
SpringerMaterials PropertiesDensity
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.859-0.863
Flavoring AgentsEU Flavoring substances
Solubility
soluble in most organic solvents
1 ml in 1 ml 95% alcohol (in ethanol)
Boiling Point240-245 °C
Melting Point-49.5 °C
Refractive Index1.422-1.426
Physical Description
Liquid
colourless to pale yellow liquid with a fruity, unripe banana odour
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
This chemical does not meet GHS hazard criteria for 100% (138 of 138) of all reports.
Not Classified
Aggregated GHS information provided per 138 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Heptanoic acid, pentyl ester
Heptanoic acid, pentyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Heptanoic acid, pentyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationHeptanoic acid, pentyl ester: INACTIVE
Applications
UsesFood additive.
Preparation methods
PreparationFrom the corresponding heptanoic acid and n-amyl alcohol in the presence of mineral acids or in benzene solution in the presence of p-toluene sulfonic acid.
Upstream & downstream products
Upstream raw materials
Suppliers20 total
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
陕西晶和医药科技有限公司029-86062279 13324594253 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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