Basic information
- Standard SMILES
CCCCC(=O)OCC- InChIKey
ICMAFTSLXCXHRK-UHFFFAOYSA-N- Molecular formula
- C7H14O2
- Average molar mass
- 130.18 g/mol
- Monoisotopic mass
- 130.09937969
Overview
Ethyl pentanoate is a fatty acid ester.
Names & identifiers
- Preferred name
- Ethyl valerate
- IUPAC
- ethyl pentanoate
- English name
- Ethyl valerate
- Molecular formula
- C7H14O2
- Molecular weight
- 130.18
Names & synonyms
Ethyl pentanoateETHYL VALERATE539-82-2Pentanoic acid, ethyl esterValeric acid, ethyl esterFEMA No. 2462NSC-886895R258T4P6DTXSID6040161RefChem:139071DTXCID4020161208-726-1
Show more names
FEMA 2462AthylvalerianatEthyl valeratValeric acid ePENTANOIC ETHYL
Ethyl n-valerateEthylvaleratePentanoic acid ethyl esterEthyl valerianateValeric Acid Ethyl Estern-Valeric acid ethyl esterMFCD00009479Amylmetacresol EP Impurity H
Database identifiers
- CAS
539-82-2- PubChem CID
- 10882
- DTXSID
DTXSID6040161- ChEMBL
CHEMBL47483- ChEBI
CHEBI:89771- UNII
- 95R258T4P6
- EC Number
- 208-726-1
- Nikkaji
- J43.250D
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 79
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesChemical diffusion
FragrancesFragrance Ingredient (Ethyl valerate) -> IFRA transparency List
LogP2.3
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.870-0.875
Flavoring AgentsEU Flavoring substances
Solubility
2.21 mg/mL at 25 °C
Slightly soluble in ethanol, insoluble in water
(in ethanol)
Boiling Point
144.00 to 145.00 °C. @ 760.00 mm Hg
145 °C
Melting Point-91.2 °C
Refractive Index1.399-1.404
Physical Description
Liquid
Colourless to pale yellow liquid
Physicochemical properties
- Melting point
- -92 · -92--90°C
- Boiling point
- 144 · 144-145 °C (lit.)
- Density
- 0.875 g/mL · 0.875 g/mL at 25 °C (lit.)
- vapor pressure
- 3 · 3-27.3hPa at 20-50℃
- FEMA
- 2462 · 2462 | ETHYL VALERATE
- refractive index
- 20 · n20/D 1.401(lit.)
- FLAVIS Number
- 9.147 · 09.147 | Ethyl valerate
- Flash point
- 102 °F · 102 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 2.23 g/l · 2.23g/l
- form
- Liquid
- color
- Clear colorless
- Odor
- 10 % · at 10.00 % in dipropylene glycol. sweet fruity apple pineapple green tropical
- Odor Type
- fruity
- biological source
- synthetic
- explosive limit
- 1 % · 1%(V)
- Odor Threshold
- 0.00011 ppm · 0.00011ppm
- Water Solubility
- 2.226 g/L · 2.226g/L(temperature not stated)
- Thermal Conductivity
- 0.132 W/ · 0.132 W/(m·K) at 25 ℃
- JECFA Number
- 30 · 30
- Merck
- 14 · 14,9904
- BRN
- 1744680 · 1744680
- Henry's Law Constant
- 2.3 · 2.3×10-2 mol/(m3Pa) at 25℃, Plyasunov et al. (2004)
- Dielectric constant
- 4.7 · 4.7(18℃)
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3
- InChIKey
- ICMAFTSLXCXHRK-UHFFFAOYSA-N
- SMILES
- CCCCC(=O)OCC
- LogP
- 2.3 at · 2.3 at 22℃ and pH7
- CAS DataBase Reference
- 539 · 539-82-2(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- ETHYL VALERATE
- FDA 21 CFR
- 172.515 · 172.515
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 95 R258T4P6 · 95R258T4P6
- NIST Chemistry Reference
- Pentanoic acid, ethyl ester(539-82-2)
- EPA Substance Registry System
- Pentanoic acid, ethyl ester (539-82-2)
- UNSPSC Code
- 12352108 · 12352108
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
- Hazard statements
- 226 · H226
- Precautionary statements
- 501 · P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Risk Statements
- 10 · 10
- Safety Statements
- 16 · 16
- RIDADR
- 3272 · UN 3272 3/PG 3
- WGK Germany
- 3 · 3
- Autoignition Temperature
- 400 °C · 400°C
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 29156090 · 29156090
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 3 · Flam. Liq. 3
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1662 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Pentanoic acid, ethyl ester
Status: Active Update: 12-04-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/26506
Pentanoic acid ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Pentanoic acid, ethyl ester: Human health tier I assessment
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3272 3/PG 3
- hs_code
- 29156090
- risk_code
- 10
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- safety_code
- 16
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226
- REACH Registrations
- Active
- Hazard Classifications
- Flam. Liq. 3
- Autoignition Temperature
- 400°C
- Precautionary statements
- P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
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 InformationPentanoic acid, ethyl ester: ACTIVE
Applications
OccurrenceReported found in apples, bananas, guava, strawberry, cheeses, rum, whiskey, cider, sherry, grape wines, cocoa, coffee, honey and passion fruit, apricot, guava fruit and pineapple.
UsesEthyl valerate is widely used in flavor compositions, mainly for Apple imitations, but also for Apricot, Peach and in Butter and Nut complexes. Its power is utilized in the "Tutti-frutti" type of flavor for chewing gum, and it is occasionally used in tobacco flavoring. Concentrations vary from 5 to 15 ppm in the finished product, and up to 250 ppm in chewing gum.
UsesEthyl valerate has wide applications in the areas of food, pharmaceuticals and cosmetics industries.
General DescriptionEthyl valerate is also known as the green apple flavor. Microwave spectrum of ethyl valerate, observed by molecular beam Fourier transform microwave spectroscopy, has been reported.
Preparation methods
PreparationBy refluxing valeric acid and ethyl alcohol in the presence of concentrated H2SO4.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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Additional notes
DefinitionChEBI: Ethyl pentanoate is a fatty acid ester.
Related reactions
22 records
Linked notes
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