Basic information
- Standard SMILES
CCc1ccco1- InChIKey
HLPIHRDZBHXTFJ-UHFFFAOYSA-N- Molecular formula
- C6H8O
- Average molar mass
- 96.13 g/mol
- Monoisotopic mass
- 96.05751487
Names & identifiers
- Preferred name
- 2-Ethylfuran
- IUPAC
- 2-ethylfuran
- English name
- 2-Ethylfuran
- Molecular formula
- C6H8O
- Molecular weight
- 96.13
Names & synonyms
2-Ethylfuran3208-16-0Furan, 2-ethyl-alpha-Ethylfuran2-EthyloxoleFEMA No. 3673T8O6J71T9ODTXSID7062906CHEBI:141565RefChem:86962DTXCID6038451221-714-0
Show more names
2-Ethylfurane2-ethyl-furaa-ethylfuran2-ETHYL OXOLEETHYLFURAN, 2-2-Ethylfuran>2-Ethylfuran,98%
2-ETHYL FURAN2-ethyl-furan2-Ethyl furaneFuran, .alpha.-ethyl-MFCD00003259FEMA 3673CCRIS 43872-Ethylfuran; a-Ethylfuran; Furan, 2-ethyl-
Database identifiers
- CAS
3208-16-0- PubChem CID
- 18554
- DTXSID
DTXSID7062906- ChEMBL
CHEMBL2269084- ChEBI
CHEBI:141565- UNII
- T8O6J71T9O
- EC Number
- 221-714-0
- Nikkaji
- J45.568G
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 13.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 52
Experimental & physicochemical properties
LogP2.40
Density0.909-0.915
Solubility
Insoluble in water; Soluble in oils
Soluble (in ethanol)
Boiling Point
92.00 to 93.00 °C. @ 765.00 mm Hg
92-93 °C
Refractive Index1.444-1.450
Physical DescriptionColourless liquid; Powerful, smoky burnt aroma
Kovats Retention Index
676；689.8；682；694；733；698；691；692；684；694；676；685.81；687.1；690；694；694；705；689；688；689.6
703；720；691；702；713；700；702；701；730；691；691；704；705；700；701；702；701；707；707；713
945；950；950；950；955；955；947；956；949；952；945；962；949；945；957；952；960；962；964；965
Physicochemical properties
- Melting point
- -62.8 °C · -62.8°C (estimate)
- Boiling point
- 92 · 92-93 °C/768 mmHg (lit.)
- Density
- 0.912 g/mL · 0.912 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.439(lit.)
- FEMA
- 3673 · 3673 | 2-ETHYLFURAN
- FLAVIS Number
- 13.092 · 13.092 | 2-Ethylfuran
- Flash point
- 28 °F · 28 °F
- storage temp.
- 2 · Keep in dark place,Sealed in dry,2-8°C
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- liquid
- Specific Gravity
- 0.912 · 0.912
- color
- Colorless to Orange to Green
- Odor
- 10 % · at 10.00 % in dipropylene glycol. chemical beany ethereal cocoa bready malty coffee nutty
- Odor Type
- chemical
- biological source
- synthetic
- Sensitive
- Air Sensitive
- JECFA Number
- 1489 · 1489
- BRN
- 105401 · 105401
- Major Application
- flavors and fragrances
- InChI
- 1S/C6H8O/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3
- InChIKey
- HLPIHRDZBHXTFJ-UHFFFAOYSA-N
- SMILES
- CCc1ccco1
- LogP
- 2.4 · 2.40
- Substances Added to Food (formerly EAFUS)
- 2 · 2-ETHYLFURAN
- FDA 21 CFR
- 172.515 · 172.515
- CAS DataBase Reference
- 3208 · 3208-16-0(CAS DataBase Reference)
- FDA UNII
- 8 O6J71T9O · T8O6J71T9O
- NIST Chemistry Reference
- 2 · Furan, 2-ethyl-(3208-16-0)
- EPA Substance Registry System
- 2 · Furan, 2-ethyl- (3208-16-0)
- UNSPSC Code
- 85151701 · 85151701
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Danger
- Hazard statements
- 225 · H225
- Precautionary statements
- 210 · P210
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- F,Xi
- Risk Statements
- 11 · 11
- Safety Statements
- 16 · 16-29-33-9
- RIDADR
- 1993 · UN 1993 3/PG 2
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- II
- HS Code
- 29321900 · 29321900
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 · Flam. Liq. 2
Safety & regulation
GHS classification
GHS Classification
Danger
H225 (11.1%): Highly Flammable liquid and vapor [Danger Flammable liquids]；H301 (88.9%): Toxic if swallowed [Danger Acute toxicity, oral]；H330 (88.9%): Fatal if inhaled [Danger Acute toxicity, inhalation]
P210, P233, P240, P241, P242, P243, P260, P264, P270, P271, P280, P284, P301+P316, P303+P361+P353, P304+P340, P316, P320, P321, P330, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1447 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Chemical: Furan, 2-ethyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Furan, 2-ethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 2 (11.1%)；Acute Tox. 3 (88.9%)；Acute Tox. 2 (88.9%)
Regulatory information
Regulatory Information
Chemical: Furan, 2-ethyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Furan, 2-ethyl-: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1993 3/PG 2
- hs_code
- 29321900
- risk_code
- 11
- Signal word
- Danger
- Symbol(GHS)
- GHS02
- hazard_code
- F,Xi
- hazard_note
- Irritant
- safety_code
- 16-29-33-9
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H225
- Hazard Classifications
- Flam. Liq. 2
- Precautionary statements
- P210
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm；Extracellular
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationFuran, 2-ethyl-: ACTIVE
Applications
Description2-Ethylfuran is an empirical isomer of one of the Furanderivatives isolated from the volatile aroma of Coffee (roasted), namely 2,5-dimethylfuran. This Furan is used in imitation Coffee flavour and also occasionally in Caramel flavour. It requires considerable fixation for the latter purpose, due to the volatility of this material, while in Coffee flavor, the most volatile portion is generally the most important portion of the flavor picture. 2-Ethylfuran is produced from Furyl methyl carbinol by dehydration, followed by reduction. The carbinol is obtained by Grignard reaction on Furfural. 2-Ethylfuran is approved by the American F.D.A. as a synthetic flavor or adjuvant.
OccurrenceReported found in tomato, coffee, peppermint and spearmint oil, Parmesan cheese, bell pepper, cooked egg, smoked fish, roasted chicken, cooked beef, cocoa, coffee, tea, pecans, filberts and soybeans.
Uses2-Ethylfuran was used to investigate the gas phase products formed from the Cl atoms initiated reactions of 2-ethylfuran by in situ long-path FTIR absorption spectroscopy. It was also used in the synthesis of 4-oxo-(E)-2-hexenal via ring opening reaction using aqueous N-bromosuccinimide.
General Description2-Ethylfuran undergoes tetraphenylporphin-photosensitized oxygenation in non-polar aprotic solvents via (4+2)-cycloaddition of singlet oxygen to yield the corresponding monomeric unsaturated secondary ozonide.
Preparation methods
PreparationBy dehydration of furyl methyl carbinol followed by reduction.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 2-ethylfuran is a member of the class of furans that is furan in which the hydrogen atom at position 2 has been replaced by an ethyl group. It has a role as a plant metabolite, a fragrance, a Maillard reaction product and a bacterial metabolite. It is a member of furans and a volatile organic compound. It is functionally related to a furan.
Related reactions
13 records
Linked notes
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