3-Acetyl-2,5-dimethylfuran (HCID 61527)

Names & identifiers

Preferred name: 3-Acetyl-2,5-dimethylfuran
IUPAC: 1-(2,5-dimethylfuran-3-yl)ethanone
English name: 3-Acetyl-2,5-dimethylfuran
Molecular formula: C8H10O2
Molecular weight: 138.16

Names & synonyms

3-Acetyl-2,5-dimethylfuran10599-70-91-(2,5-dimethylfuran-3-yl)ethanone3-Acetyl-2,5-dimethyl furanEthanone, 1-(2,5-dimethyl-3-furanyl)-1-(2,5-Dimethyl-3-furyl)ethan-1-one1-(2,5-dimethylfuran-3-yl)ethan-1-one2,5-Dimethyl-3-acetylfuran1-(2,5-Dimethyl-3-furanyl)ethanone2,5-Dimethyl-3-furyl methyl ketoneFEMA No. 3391DTXSID1030317

Show more names

FEMA 33913-axetyl2,5-dimethylfuran2,5-DIMETHYL-3-ACETYL FURAN3-Acetyl-2.5-dimcthyl furan3-Acetyl-2,5-dimethylfuran>3-Acetyl-2,5-dimethylfuran,98%3-Acetyl-2,5-dimethylfuran 98%1-(2,5-Dimethyl-3-furyl)ethanone

3-Acetyl-2-5-dimethylfuranKetone, 2,5-dimethyl-3-furyl methylEINECS 234-216-3UNII-798V2T7ZBV798V2T7ZBVFuran, 3-acetyl-2,5-dimethylNSC-5042541-(2,5-Dimethyl-3-furanyl)-Ethanone

Database identifiers

CAS: 10599-70-9
PubChem CID: 61527
DTXSID: DTXSID1030317
ChEMBL: CHEMBL1894194
ChEBI: CHEBI:167367
UNII: 798V2T7ZBV
EC Number: 234-216-3
Nikkaji: J207.975E

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 30.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 142

Experimental & physicochemical properties

Density1.034-1.048

Solubility · 3 items

slightly

Slightly soluble in water; Soluble in propylene glycol, most fixed oils

Soluble (in ethanol)

Boiling Point · 2 items

62.00 °C. @ 0.25 mm Hg

83 °C (11 mm Hg)

Refractive Index1.488-1.490

Physical Description · 3 items

Yellow liquid; [Alfa Aesar MSDS]

Liquid

Colorless to yellow liquid; Sweet nutty hazelnut aroma with earthy undertones

Kovats Retention Index · 2 items

1103；1095

1118

Physicochemical properties

Boiling point: 62 °C/0.25 · 62 °C/0.25 mmHg (lit.)
Density: 1.038 g/mL · 1.038 g/mL at 25 °C (lit.)
FEMA: 3391 · 3391 | 3-ACETYL-2,5-DIMETHYLFURAN
refractive index: 20 · n20/D 1.485(lit.)
FLAVIS Number: 13.066 · 13.066 | 3-Acetyl-2,5-dimethylfuran
Flash point: 174 °F · 174 °F
storage temp.: Sealed in dry,Room Temperature
form: clear liquid
color: Colorless to Yellow
Specific Gravity: 1.038 · 1.038
Odor: 1 % · at 1.00 % in dipropylene glycol. sweet musty nutty earthy cocoa corn leather
Odor Type: musty
biological source: synthetic
JECFA Number: 1506 · 1506
BRN: 112094 · 112094
InChI: 1S/C8H10O2/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3
InChIKey: KBSVBCHYXYXDAG-UHFFFAOYSA-N
SMILES: CC(=O)c1cc(C)oc1C
LogP: 1.74 · 1.74
CAS DataBase Reference: 10599 · 10599-70-9(CAS DataBase Reference)
Substances Added to Food (formerly EAFUS): 3 · 3-ACETYL-2,5-DIMETHYLFURAN
FDA UNII: 798 V2T7ZBV · 798V2T7ZBV
EPA Substance Registry System: 3 · 3-Acetyl-2,5-dimethylfuran (10599-70-9)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS06
Signal word: Warning
Hazard statements: 227 · H227-H302-H301-H317-H319
Precautionary statements: 210 e-P261-P301+P310a-P305+P351+P338-P405-P501a-P210-P264-P270-P280-P301+P312+P330-P370+P378-P403+P235-P501 · P210e-P261-P301+P310a-P305+P351+P338-P405-P501a-P210-P264-P270-P280-P301+P312+P330-P370+P378-P403+P235-P501
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
Hazard Codes: Xi
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 2932190090 · 2932190090
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 99.3% (987 of 994) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 987 of 994 companies (only 0.7% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 994 reports by companies from 4 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 987 of 994 reports by companies.；There are 3 notifications provided by 7 of 994 reports by companies with hazard statement code(s).；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 · 3 items

Chemical: Ethanone, 1-(2,5-dimethyl-3-furanyl)-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Ethanone, 1-(2,5-dimethyl-3-furanyl)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Ethanone, 1-(2,5-dimethyl-3-furanyl)-: Environment tier I assessment

Hazards Summary · 1 item

Concern for the use of furan related flavoring agents due to genotoxicity of several members, the possibility of reactive metabolite formation, and the carcinogenicity of furan; [JECFA] A skin, mucous membrane, and strong eye irritant; May cause skin sensitization; Toxic by ingestion; [Alfa Aesar MSDS] Search for (10599-70-9[EC/RN Number]) AND (allergic OR dermatitis OR sensitizer OR sensitization): no results; [PubMed] See 2,5-Dimethylfuran.

Hazard Classes and CategoriesNot Classified

Regulatory information

Regulatory Information · 3 items

Chemical: Ethanone, 1-(2,5-dimethyl-3-furanyl)-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Ethanone, 1-(2,5-dimethyl-3-furanyl)-: Does not have an individual approval but may be used under an appropriate group standard

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
hs_code: 2932190090
Signal word: Warning
Symbol(GHS): GHS07,GHS06
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H227-H302-H301-H317-H319
Precautionary statements: P210e-P261-P301+P310a-P305+P351+P338-P405-P501a-P210-P264-P270-P280-P301+P312+P330-P370+P378-P403+P235-P501

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm；Extracellular

Uses & manufacturing

UsesUsed as a flavoring agent; [FDA]

IFRA Fragrance Standards · 6 items

3-Acetyl-2,5-dimethylfuran

3-Acetyl-2,5-dimethylfuran; 1-(2,5-Dimethyl-3-furyl)ethanone; 2,5-Dimethyl-3-acetylfuran; Ethanone, 1-(2,5-dimethyl-3-furanyl)-

IFRA_STD_266.pdf

51

IFRA 51st Amendment - Guidance for the use of IFRA Standards

Prohibition: This material should not be used as a fragrance ingredient

Use Classification · 3 items

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Applications · 4 items

DescriptionIt is a liquid with a powerful, slightly roasted, nut-like aroma.

OccurrenceReported found in coffee.

Uses3-Acetyl-2,5-dimethylfuran was used in synthesis of:furylfulgide, 2-[1-(2, 5-dimethyl-3-furyl) ethylidene]-3-isopropylidene succinic anhydridechalcones1-(2′,5′-dimethyl-3′-furyl)-3-(aryl)-2-propen-1-one

General Description3-Acetyl-2,5-dimethylfuran is a flavouring agent and its specifications were revised.

Upstream & downstream products

Upstream raw materials

Downstream products

2,5-Dimethyl-3-furoic acid

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]

Additional notes · 1 item

DefinitionChEBI: 3-acetyl-2,5-dimethylfuran is a member of the class of furans that is furan substituted by methyl, acetyl and methyl groups at positions 2, 3 and 5, respectively. It has a role as a flavouring agent, a plant metabolite and a mutagen. It is an aromatic ketone, a member of furans and a methyl ketone.