CAS 5870-68-8 Ethyl 3-methylpentanoate (HCID 560255)

Overview

Ethyl 3-methylpentanoate is a fatty acid ester.

Names & identifiers

Preferred name: Ethyl 3-methylpentanoate
IUPAC: ethyl 3-methylpentanoate
English name: Ethyl 3-methylvalerate
Molecular formula: C8H16O2
Molecular weight: 144.21

Names & synonyms

Ethyl 3-methylpentanoateEthyl 3-methylvaleratePentanoic acid, 3-methyl-, ethyl esterEthyl beta-methylvalerateValeric acid, 3-methyl-, ethyl esterFEMA No. 3679UNII-0D51CRF76E0D51CRF76EEthyl .beta.-methylvalerateEINECS 227-524-43-Methylpentanoic acid, ethyl esterDTXSID00863637

Show more names

FEMA 3679FEMA NUMBER 3679Ethyl3-Methylvalerate>Ethyl 3-methylpentanonate3-methyl-pentanoicaciethylester

ETHYL 3-METHYLPENTANOATE [FHFI]RefChem:138712DTXCID60812227(+-)-ETHYL 3-METHYLPENTANOATE5807-68-8TXAWGHYFBQBVNK-UHFFFAOYSA-N5870-68-8MFCD00041390

Database identifiers

CAS: 5870-68-8
PubChem CID: 560255
DTXSID: DTXSID00863637
ChEBI: CHEBI:179931
UNII: 0D51CRF76E
EC Number: 227-524-4
Nikkaji: J101.334C

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 10
Formal charge: 0
Complexity: 99.4

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.866-0.873

Flavoring AgentsEU Flavoring substances

Solubility(in ethanol)

Boiling Point · 2 items

155.00 to 156.00 °C. @ 760.00 mm Hg

159 °C

Physicochemical properties

Boiling point: 158 · 158-159°C
Density: 0.87 · 0.87
refractive index: 1.407 · 1.4070
FEMA: 3679 · 3679 | ETHYL 3-METHYLPENTANOATE
FLAVIS Number: 9.541 · 09.541 | Ethyl 3-methylvalerate
Flash point: 75 °C/50mm · 75°C/50mm
storage temp.: Sealed in dry,Room Temperature
form: clear liquid
color: Colorless to Almost colorless
Odor: 100 % · at 100.00 %. pineapple fruity
Odor Type: fruity
JECFA Number: 215 · 215
LogP: 2.65 · 2.65
Substances Added to Food (formerly EAFUS): 3 · ETHYL 3-METHYLPENTANOATE
CAS DataBase Reference: 5870 · 5870-68-8(CAS DataBase Reference)
FDA UNII: 0 D51CRF76E · 0D51CRF76E
NIST Chemistry Reference: 3 · Pentanoic acid, 3-methyl-, ethyl ester(5870-68-8)
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 226 · H226
Precautionary statements: 210 · P210-P240-P241-P280a-P303+P361+P353-P501a
Risk Statements: 10 · 10
Safety Statements: 16 · 16
RIDADR: 3272 · 3272
HS Code: 2915.9 · 2915.90.5050
HazardClass: 3 · 3
PackingGroup: III

Safety & regulation

GHS classification

GHS Classification · 4 items

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 94 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 2 items

Chemical: Pentanoic acid, 3-methyl-, ethyl ester

Pentanoic acid, 3-methyl-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

ridadr: 3272
hs_code: 2915.90.5050
risk_code: 10
Signal word: Warning
Symbol(GHS): GHS02
safety_code: 16
hazard_class: 3
packing_group: III
Hazard statements: H226
Precautionary statements: P210-P240-P241-P280a-P303+P361+P353-P501a

Chemistry & industry

Pharmacology

Cellular LocationsExtracellular

Uses & manufacturing

Use Classification · 2 items

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Applications

OccurrenceReported found in cheese, melon, plumcot, cashew apple (Anacardium occidentale), palm fruit (Borassus aethiopium), custard apple (Annona atemoya) and Chinese quince.

UsesEthyl 3-methylvalerate is used as food flavorings. Primarily used in fruit-flavored flavorings.