Basic information
- CAS
1193-79-9- Standard SMILES
CC(=O)c1ccc(C)o1- InChIKey
KEFJLCGVTHRGAH-UHFFFAOYSA-N- Molecular formula
- C7H8O2
- Average molar mass
- 124.14 g/mol
- Monoisotopic mass
- 124.0524295
Overview
2-acetyl-5-methylfuran is a furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively. It is a member of furans, a methyl ketone and an aromatic ketone.
Names & identifiers
- Preferred name
- 2-Acetyl-5-Methylfuran
- IUPAC
- 1-(5-methylfuran-2-yl)ethanone
- English name
- 5-Methyl-2-acetylfuran
- Molecular formula
- C7H8O2
- Molecular weight
- 124.14
Names & synonyms
2-ACETYL-5-METHYLFURAN1193-79-91-(5-methylfuran-2-yl)ethanone1-(5-Methyl-2-furyl)ethanoneEthanone, 1-(5-methyl-2-furanyl)-5-Methyl-2-furylmethylketone1-(5-Methyl-2-furanyl)ethanone1-(5-Methyl-2-furyl)ethan-1-oneFuran, 2-acetyl-5-methyl-Methyl 5-methyl-2-furyl ketoneFEMA No. 36091-(5-methylfuran-2-yl)ethan-1-one
Show more names
FEMA 36092-Acetyl, 5-mefuran5-Methyl-2-acetalfuran2-acetyl-5-methyl-fura2-METHYL-5-ACETYLFURAN5-Acetyl-2-methylfuran5-Methyl-Z-acetylfuran5-Methy-2-Acetyl lfuran2-ACETYL-5-METHYLFURANE
NSC-80404CHEBI:562752IY49408H2ODTXSID70152409RefChem:84981DTXCID2074900214-779-15-Methyl-2-acetylfuran
Database identifiers
- CAS
1193-79-9- PubChem CID
- 14514
- DTXSID
DTXSID70152409- ChEMBL
CHEMBL455506- ChEBI
CHEBI:562752- UNII
- IY49408H2O
- EC Number
- 214-779-1
- Nikkaji
- J40.148J
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 30.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 120
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
FragrancesFragrance Ingredient (2-Acetyl-5-methylfuran) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.065-1.074
Flavoring AgentsEU Flavoring substances
Solubility
slightly
Slightly soluble in water; Soluble in corn oil
Soluble (in ethanol)
Boiling Point
100.00 to 101.00 °C. @ 25.00 mm Hg
71-72 °C (8 mm Hg)
Refractive Index1.511-1.517
Physical DescriptionClear to almost yellow orange liquid; Strong, nutty, hay-coumarin odor
Physicochemical properties
- Melting point
- 2 °C · 2 °C
- Boiling point
- 100 · 100-101 °C/25 mmHg (lit.)
- Density
- 1.066 g/mL · 1.066 g/mL at 25 °C (lit.)
- vapor density
- 1 · >1 (vs air)
- refractive index
- 20 · n20/D 1.512(lit.)
- FEMA
- 3609 · 3609 | 2-ACETYL-5-METHYLFURAN
- FLAVIS Number
- 13.083 · 13.083 | 2-Acetyl-5-methylfuran
- Flash point
- 176 °F · 176 °F
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Chloroform (Soluble), Methanol (Slightly)
- form
- clear liquid
- Specific Gravity
- 1.066 · 1.066
- color
- Light yellow to Brown
- Odor
- 0.1 % · at 0.10 % in dipropylene glycol. strong musty nutty hay coconut coumarin milky
- Odor Type
- nutty
- biological source
- synthetic
- Water Solubility
- Slightly soluble in water. Soluble in alcohol.
- JECFA Number
- 1504 · 1504
- BRN
- 110853 · 110853
- Major Application
- cleaning productscosmeticsfood and beveragespersonal care
- InChI
- 1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3
- InChIKey
- KEFJLCGVTHRGAH-UHFFFAOYSA-N
- SMILES
- CC(=O)c1ccc(C)o1
- LogP
- 0.98 · 0.98
- CAS DataBase Reference
- 1193 · 1193-79-9(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 2 · 2-ACETYL-5-METHYLFURAN
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 49408 H2O · IY49408H2O
- NIST Chemistry Reference
- 2 · 2-Acetyl-5-methylfuran(1193-79-9)
- UNSPSC Code
- 85151701 · 85151701
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07,GHS06
- Signal word
- Warning
- Hazard statements
- 227 · H227-H301-H302
- Precautionary statements
- 301 · P301+P312+P330-P210-P264-P270-P280-P370+P378-P403+P235-P501-P210e-P280a-P301+P310a-P405-P501a
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22
- Safety Statements
- 36 · 36
- RIDADR
- 2810 · 2810
- WGK Germany
- 3 · 3
- RTECS
- 8528000 · LT8528000
- Hazard Note
- Harmful
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
- HS Code
- 29321900 · 29321900
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
- Toxicity
- 50 · mouse,LD50,oral,438mg/kg (438mg/kg),Drug and Chemical Toxicology. Vol. 3, Pg. 249, 1980.
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): 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 1594 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Ethanone, 1-(5-methyl-2-furanyl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Ethanone, 1-(5-methyl-2-furanyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- rtecs
- LT8528000
- ridadr
- 2810
- hs_code
- 29321900
- Toxicity
- mouse,LD50,oral,438mg/kg (438mg/kg),Drug and Chemical Toxicology. Vol. 3, Pg. 249, 1980.
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS06
- hazard_code
- Xn,Xi
- hazard_note
- Harmful
- safety_code
- 36
- hazard_class
- 6.1(b)
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- Hazard statements
- H227-H301-H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P301+P312+P330-P210-P264-P270-P280-P370+P378-P403+P235-P501-P210e-P280a-P301+P310a-P405-P501a
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Applications
DescriptionA light yellow liquid with strong, nutty aroma.
OccurrenceReported found in coffee, roasted filberts, tomato juice, raisin, roasted onion, French fried potato, crispbread, smoked fatty fish, boiled/cooked beef, fried cured pork, beer, cognac, rum, malt whiskey, cocoa, black tea, wild rice (Zizania aquatuca), and squid.
UsesGlucose was transformed to various furan compounds and carboxylic acids derivatives by heat treatment of autoclave such as levulinic acid, 2-acetylfuran and 2-acetyl-5-methylfuran. using 2-acetyl-5-methylfuran or 1,5-dimethyl-2-pyrrolecarbonitrile as reactants, that the formation of the 4-arylation products. Reaction of 2-acetyl-5-methylfuran 6a with 2-aminoethanol pioduced in 79% yield the aminal.
General Descriptions-cis-trans isomerism of 2-acetyl-5-methylfuran was investigated by IR and NMR spectroscopy.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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Additional notes
DefinitionChEBI: A furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively.
Related reactions
10 records
Compound notes
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