Basic information
- Standard SMILES
COC(=O)c1ccco1- InChIKey
HDJLSECJEQSPKW-UHFFFAOYSA-N- Molecular formula
- C6H6O3
- Average molar mass
- 126.11 g/mol
- Monoisotopic mass
- 126.03169405
Names & identifiers
- Preferred name
- Methyl 2-furoate
- IUPAC
- methyl furan-2-carboxylate
- English name
- Methyl 2-furoate
- Molecular formula
- C6H6O3
- Molecular weight
- 126.11
Names & synonyms
Methyl 2-furoate611-13-2Methyl furan-2-carboxylateMethyl pyromucateMETHYL FUROATE2-Furancarboxylic acid, methyl ester2-FUROIC ACID, METHYL ESTERFEMA No. 2703O9A8D29YDENSC-35551DTXSID7060598RefChem:157337
Show more names
FEMA 2703MEFAT2-METHYLFUROATEMethyle furoateMethyl-2-furoat
DTXCID9042962210-254-6Methyl 2-furancarboxylate2-(Methoxycarbonyl)furan2-Furancarboxylic Acid Methyl EsterPyromucic acid methyl esterMethyl 2-furylcarboxylate2-Furoic acid methyl ester
Database identifiers
- CAS
1334-76-5、611-13-2- PubChem CID
- 11902
- DTXSID
DTXSID7060598- ChEBI
CHEBI:167081- UNII
- O9A8D29YDE
- EC Number
- 210-254-6、215-614-6
- Nikkaji
- J7.016E
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 39.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 111
Experimental & physicochemical properties
LogP1.00
Density1.176-1.181
Solubility
insoluble to slightly soluble in water; soluble in oils
miscible (in ethanol)
Boiling Point
181.00 to 182.00 °C. @ 760.00 mm Hg
181 °C
Refractive Index1.485-1.490
Physical Description
Liquid
Colourless to pale yellow liquid, berry, fruity, winey, heavy odour
Kovats Retention Index
950；956；956；950
983；984.9；983；980；983；978；981；985；978；972；937；976；975；970
1572；1553；1563；1562；1563；1563；1564；1565；1567；1569；1561；1515；1558；1557；1561；1578；1561；1570；1567.4
Physicochemical properties
- Boiling point
- 181 °C · 181 °C (lit.)
- Density
- 1.179 g/mL · 1.179 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.487(lit.)
- FEMA
- 2703 · 2703 | METHYL 2-FUROATE
- FLAVIS Number
- 13.002 · 13.002 | Methyl 2-furoate
- Flash point
- 164 °F · 164 °F
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Liquid
- color
- Clear pale yellow to brown
- Odor
- fruity, mushroom-like odor
- Odor Type
- fungal
- biological source
- synthetic
- Water Solubility
- slightly soluble
- Sensitive
- Lachrymatory
- Merck
- 14 · 14,4307
- JECFA Number
- 746 · 746
- BRN
- 111110 · 111110
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3
- InChIKey
- HDJLSECJEQSPKW-UHFFFAOYSA-N
- SMILES
- COC(=O)c1ccco1
- LogP
- 0.99 · 0.99
- CAS DataBase Reference
- 611 · 611-13-2(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 2 · METHYL 2-FUROATE
- FDA UNII
- 9 A8D29YDE · O9A8D29YDE
- NIST Chemistry Reference
- 2 · Methyl 2-furoate(611-13-2)
- EPA Substance Registry System
- 2 · 2-Furancarboxylic acid, methyl ester (611-13-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H312-H315-H319-H335
- Precautionary statements
- 280 · P280-P301+P310+P330-P302+P352+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,Xi
- Risk Statements
- 36 · 36/37/38-21/22-22
- Safety Statements
- 26 · 26-36-36/37/39
- RIDADR
- 2810 · UN 2810 6.1/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 1950000 · LV1950000
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29321900 · 29321900
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 OralAcute · Acute Tox. 3 OralAcute Tox. 4 DermalEye Irrit. 2Skin Irrit. 2STOT SE 3
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (98.4%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1609 reports by companies from 10 notifications to the ECHA C&L Inventory.；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: 2-Furancarboxylic acid, methyl ester
Regulation (EC) No 1831/2003 (amended)
Methyl 2-furancarboxylate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 2-Furancarboxylic acid, methyl ester: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 3 (98.4%)
Regulatory information
Regulatory Information
Chemical: 2-Furancarboxylic acid, methyl ester
Regulation (EC) No 1831/2003 (amended)
Methyl 2-furancarboxylate: 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
- rtecs
- LV1950000
- ridadr
- UN 2810 6.1/PG 3
- hs_code
- 29321900
- risk_code
- 36/37/38-21/22-22
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-36-36/37/39
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H301-H312-H315-H319-H335
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 3 OralAcute Tox. 4 DermalEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280-P301+P310+P330-P302+P352+P312-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm；Extracellular
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information2-Furancarboxylic acid, methyl ester: ACTIVE
Applications
DescriptionMethyl 2-furoate has a pleasant, fruity odor similar to mushroom, fungus or tobacco with a sweet, tart, fruity taste that is quite heavy. May be prepared from 2-furoic acid in methanol solution in the presence of HCL as catalyst (oxidation or Carmizzaro reaction).
OccurrenceReported found in cranberry, guava, baked potato, raisin, papaya, blackberry, baked potato, tomato, cognac, coffee, filbert, peanut, cocoa, passion fruit, almonds, tamarind, soursop, dried bonito, kiwifruit, mountain papaya, wild rice, okra, grape brandy and roasted hazelnut.
UsesSolvent, organic synthesis.
UsesMethyl 2-furoate (Methyl furan-2-carboxylate, Methyl pyromucate) was used to synthesize cis-fused 5-oxofuro[2,3-b]furans. It was also used in the preparation of sesquiterpene lactone.
General DescriptionMethyl 2-furoate has been identified as one of the volatile flavor compounds in tequila, okra, berrycactus and black currant juice.
Preparation methods
PreparationFrom 2-furoic acid in methanol solution in the presence of HCl as catalyst (oxidation or Carmizzaro reaction)
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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Additional notes
DefinitionChEBI: Methyl 2-Furancarboxylate is a carboxylic ester. It is functionally related to a 2-furoic acid.
Related reactions
66 records
Linked notes
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