Ethyl 4-methylpentanoate
Basic information
- CAS
25415-67-2- Standard SMILES
CCOC(=O)CCC(C)C- InChIKey
OFQRUTMGVBMTFQ-UHFFFAOYSA-N- Molecular formula
- C8H16O2
- Average molar mass
- 144.21 g/mol
- Monoisotopic mass
- 144.11502975
Overview
Ethyl 4-methylpentanoate is a fatty acid ester.
Names & identifiers
- Preferred name
- Ethyl 4-methylpentanoate
- IUPAC
- ethyl 4-methylpentanoate
- English name
- Ethyl 4-methylvalerate
- Molecular formula
- C8H16O2
- Molecular weight
- 144.21
Names & synonyms
Ethyl 4-methylvalerateEthyl 4-methylpentanoateEthyl isocaproatePentanoic acid, 4-methyl-, ethyl ester4-Methylvaleric Acid Ethyl EsterValeric acid, 4-methyl-, ethyl esterUNII-DZX6U00Q87Ethyl iso-hexanoateDZX6U00Q87EINECS 246-955-9AI3-33648DTXSID6067094
Show more names
Ethyl isohexanoate4-methyl-pentanoicaciethylester4-Methylpentanoic acid ethyl esterEthyl 4-methylvalerate >=97.0% (GC)
FEMA NO. 4343ETHYL 4-METHYLPENTANOATE [FHFI]RefChem:138781Ethyl 4-methylpentanoic acidDTXCID4037299246-955-9OFQRUTMGVBMTFQ-UHFFFAOYSA-N25415-67-2
Database identifiers
- CAS
25415-67-2- PubChem CID
- 117477
- DTXSID
DTXSID6067094- ChEBI
CHEBI:89445- UNII
- DZX6U00Q87
- EC Number
- 246-955-9
- Nikkaji
- J43.448E
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 97.4
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesBoiling point
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.865 - 0.875
Solubility
Practically insoluble or insoluble
Insoluble (in ethanol)
Boiling Point
160.00 to 163.00 °C. @ 760.00 mm Hg
153-155 °CC
Refractive Index1.402 - 1.409
Physical DescriptionClear to pale yellow liquid / Fruity tropical aroma
Physicochemical properties
- Melting point
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
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 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
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
- 2915907098
- risk_code
- 10
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- hazard_class
- 3.2
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H225
- Hazard Classifications
- Flam. Liq. 3
- Precautionary statements
- P210-P403+P235
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPentanoic acid, 4-methyl-, ethyl ester: INACTIVE
Applications
Uses4-Methylvaleric Acid Ethyl-d5 Ester is the labeled analogue of 4-Methylvaleric Acid Ethyl Ester (M338500), which is aroma component of red wine, Chinese Moutai and Langjiu liquors and cashew apple juice (Anacardium occidentale L.).
Upstream & downstream products
Upstream raw materials
Suppliers
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Related reactions
2 records
Compound notes
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