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

이름 및 식별자

우선 이름: 3-Acetyl-2,5-dimethylfuran
IUPAC: 1-(2,5-dimethylfuran-3-yl)ethanone
현지명: 3-아세틸디메틸아민
영어명: 3-Acetyl-2,5-dimethylfuran
분자식: C8H10O2
분자량: 138.16

이름 및 동의어

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

이름 더 보기

3-아세틸디메틸아민3-아세틸-2,5-다이메틸퓨란FEMA 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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 30.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 142

실험 및 물리화학적 성질

Density1.034-1.048

Solubility · 3건

slightly

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

Soluble (in ethanol)

Boiling Point · 2건

62.00 °C. @ 0.25 mm Hg

83 °C (11 mm Hg)

Refractive Index1.488-1.490

Physical Description · 3건

Yellow liquid; [Alfa Aesar MSDS]

Liquid

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

Kovats Retention Index · 2건

1103；1095

1118

물리화학적 성질

끓는 점: 62 °C/0.25 · 62 °C/0.25 mmHg (lit.)
밀도: 1.038 g/mL · 1.038 g/mL at 25 °C (lit.)
FEMA: 3391 · 3391 | 3-ACETYL-2,5-DIMETHYLFURAN
굴절률: 20 · n20/D 1.485(lit.)
인화점: 174 °F · 174 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 투명한 액체
색상: 무색~황색
Specific Gravity: 1.038 · 1.038
냄새: 1 % · 디프로필렌 글리콜 중 1.00%. 달콤한 곰팡내 나는 견과류 흙빛 코코아 옥수수 가죽
냄새 유형: 곰팡내 나는
생물학적 소스: 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
EPA: 3 · 3-Acetyl-2,5-dimethylfuran (10599-70-9)

화학적 성질

Colorless to light yellow liqui

안전 및 규제

GHS 분류

GHS Classification · 3건

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.

유해성 정보

Regulatory Information · 3건

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 · 1건

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

규제 정보

Regulatory Information · 3건

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

안전 데이터

wgk: 3
HS 번호: 2932190090
hazard_code: Xi
safety_code: 24/25
위험 참고 사항: Irritant
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

약리 정보

Cellular LocationsCytoplasm；Extracellular

용도 및 제조

UsesUsed as a flavoring agent; [FDA]

IFRA Fragrance Standards · 6건

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 · 3건

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

응용 분야 · 3건

출처Reported found in coffee.

용도3-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

일반 설명3-Acetyl-2,5-dimethylfuran is a flavouring agent and its specifications were revised.