기본 정보
- 표준 SMILES
Cc1ccc(C=O)o1- InChIKey
OUDFNZMQXZILJD-UHFFFAOYSA-N- 분자식
- C6H6O2
- 평균 분자량
- 110.11 g/mol
- 단동위원소 질량
- 110.03677943
개요
5-methyl-2-furaldehyde is a member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and methyl groups, respectively. It has a role as an EC 2.2.1.6 (acetolactate synthase) inhibitor, a flavouring agent, a Maillard reaction product and a human metabolite. It is an aldehyde and a member of furans.
이름 및 식별자
- 우선 이름
- 5-Methylfurfural
- IUPAC
- 5-methylfuran-2-carbaldehyde
- 현지명
- 메틸(5-)-2-퍼퓨랄
- 영어명
- 5-Methyl furfural
- 분자식
- C6H6O2
- 분자량
- 110.11
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
620-02-0- PubChem CID
- 12097
- DTXSID
DTXSID1060714- ChEMBL
CHEMBL2230304- ChEBI
CHEBI:2091- UNII
- 4482BZC72D
- EC Number
- 210-622-6
- Nikkaji
- J37.047I
물성
구조 계산 물성
- XLogP
- 0.7
- 극성 표면적
- 30.2 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 90.5
실험 및 물리화학적 성질
LogP
0.67
0.67
Solubility
slightly soluble in water; soluble in oils
miscible (in ethanol)
Boiling Point
89.00 to 90.00 °C. @ 26.00 mm Hg
187 °C
물리화학적 성질
- 녹는점
- 171 °C · 171 °C
- 끓는 점
- 187 · 187-189 °C(lit.)
- 밀도
- 1.107 g/mL · 1.107 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.531
- FEMA
- 2702 · 2702 | 5-METHYLFURFURAL
- 인화점
- 163 °F · 163 °F
- 저장 조건
- 2 · 2-8°C
- 용해도
- 33 g/L · 33g/L
- 물리적 상태
- 액체
- Specific Gravity
- 1.1075 · 1.1075 (20/20℃)
- 색상
- 매우 진한 노란색에서 갈색까지
- 냄새
- 10 % · 디프로필렌 글리콜 중 10.00%. 스파이스 캐러멜 메이플
- 냄새 유형
- 캐러멜 같은
- 생물학적 소스
- synthetic
- 수용성
- 알코올과 물에 용해됩니다.
- JECFA Number
- 745 · 745
- BRN
- 106895 · 106895
- Henry's Law Constant
- 4.7 · 4.7×100 mol/(m3Pa) at 25℃, Ebert et al. (2023)
- 주요 응용
- 향료 및 향
- 화장품 원료 기능
- 향수
- InChI
- 1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
- InChIKey
- OUDFNZMQXZILJD-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1ccc(C)o1
- LogP
- 0.67 · 0.670
- NIST
- 2 · 2-Furancarboxaldehyde, 5-methyl-(620-02-0)
- EPA
- 2 · 2-Furancarboxaldehyde, 5-methyl- (620-02-0)
화학적 성질
5-Methylfurfural has a sweet, spicy, warm odor with a sweet caramel-like flavor. May be prepared from sucrose with HCL, followed by treating with stannous chloride; from various methylpentoses by distillation with acid.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 88.4% (380 of 430) of all reports.
Warning
H315 (11.4%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 430 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: 2-Furancarboxaldehyde, 5-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Furancarboxaldehyde, 5-methyl-: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- LT7032500
- HS 번호
- 29329995
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26
- 기존화학 물질
- KE-24113
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
용도 및 제조
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
응용 분야
출처Reported found in sour cherry, apple, orange juice, cranberry, blueberry, guava, grapes, raisin, peach, blackberry, strawberry jam, asparagus, carrot, onion, potato, bell pepper, tomato, cinnamon, bark, clove bud, bread, parmesan cheese, yogurt, butter, egg, fatty fish, beef, pork liver, beer, cognac, coffee, tea, barley, filberts, popcorn, peanuts, oats, soybean, roasted coconut, cloudberry, passion fruit, pecan, mushroom, starfruit, trassi, sesame seed, mango, tamarind, rice bran, quince, sweet potato, sukiyaki, calamus, licorice, malt, wort, elderberry, mangosteen, kiwifruit, buchu oil, Bourbon vanilla, wild rice, chicory root, shrimp, oyster, clam, okra, pistachio nut and maté
용도5-methylfurfural is an intermediate for the synthesis of s-bioallethrin and prallethrin.It used for blending coffee, chocolate, nuts, caramel, spices and on food fragrance. Used in the synthesis of pharmaceutical intermediates.
일반 설명5-Methylfurfural is formed during the photoexposition of ranitidine hydrochloride. It is employed as potential age marker for Madeira wine. It is a volatile compound present in Lavandula stoechas, Lavandula angustifolia and Lavandula angustifolia x latifolia unifloral honeys.
제조 방법
From sucrose with HCl, followed by treating with stannous chloride; 5-Methyl furfural is produced by distillation of various methylpentoses with acid together.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
관련 반응
연결된 노트
불러오는 중…