5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone
Basic information
- CAS
698-10-2- Standard SMILES
CCC1OC(=O)C(O)=C1C- InChIKey
IUFQZPBIRYFPFD-UHFFFAOYSA-N- Molecular formula
- C7H10O3
- Average molar mass
- 142.15 g/mol
- Monoisotopic mass
- 142.06299418
Overview
5-ethyl-3-hydroxy-4-methyl-2(5H)-furanone is a butenolide. It has a role as a metabolite.
Names & identifiers
- Preferred name
- 5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone
- IUPAC
- 2-ethyl-4-hydroxy-3-methyl-2H-furan-5-one
- English name
- 3-Hydroxy-4-methyl-5-ethyl-2(5H)furanone
- Molecular formula
- C7H10O3
- Molecular weight
- 142.15
Names & synonyms
698-10-25-Ethyl-3-hydroxy-4-methylfuran-2(5H)-one5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanonemaple furanone2(5H)-FURANONE, 5-ETHYL-3-HYDROXY-4-METHYL-2-ethyl-4-hydroxy-3-methyl-2H-furan-5-one3-hydroxy-4-methyl-5-ethyl-2-furanoneFEMA No. 3153Abhexone3-Hydroxy-4-methyl-5-ethyl-2(5H)furanoneEthyl Fenugreek Lactone4-Methyl-5-ethyl-3-hydroxyfuranone
Show more names
FEMA 3153Emoxyfurone5-ETHYL-3-HYDROXY-4-METHYL-5H-FURAN-2-ONEEthyl gourd
MFCD000366735-ethyl-3-hydroxy-4-methyl-2,5-dihydrofuran-2-oneSCHEMBL1209202(5H)-Furanone, 5-ethyl-3-hyroxy-4-methyl-AKOS015906625CS-W011021J007136N0NSB60971
Database identifiers
- CAS
698-10-2- PubChem CID
- 61199
- DTXSID
DTXSID2052441- ChEBI
CHEBI:67940- UNII
- J007136N0N
- EC Number
- 211-811-6
- Nikkaji
- J191.716A
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 193
Experimental & physicochemical properties
FragrancesFragrance Ingredient (5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.134-1.144
Flavoring AgentsEU Flavoring substances
Solubility
soluble in water
(in ethanol)
Boiling Point83-86 °C (0.5 mmHg)
Melting Point21 °C
Refractive Index1.486-1.493
Physical Description
Solid
yellow liquid with a maple, butterscotch odour
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.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 0.1% (2 of 1608) of reports.
Warning
H302 (99.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1608 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2(5H)-Furanone, 5-ethyl-3-hydroxy-4-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2(5H)-Furanone, 5-ethyl-3-hydroxy-4-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 2(5H)-Furanone, 5-ethyl-3-hydroxy-4-methyl-: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (99.9%)
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3335
- hs_code
- 29322090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Household ProductsInformation on 2 consumer products that contain 5-Ethyl-3-Hydroxy-4-Methylfuran-2-One in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information2(5H)-Furanone, 5-ethyl-3-hydroxy-4-methyl-: ACTIVE
Applications
OccurrenceReported found in coffee.
Uses5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone is an odorant found in grape stems, Jura Flor-Sherry wines and roasted arabica coffee.
Additional notes
DefinitionChEBI: 5-ethyl-3-hydroxy-4-methyl-2(5H)-furanone is a butenolide. It has a role as a metabolite.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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