홈MCP워크벤치Skills
홈워크벤치알림마이페이지
llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
  1. 홈
  2. /화합물

메틸(5-)-2-퍼퓨랄

5-Methylfurfural

HCID 12097
새 노트새 반응견적 요청하기
인쇄 미리보기
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
620-02-0
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

5-METHYLFURFURAL5-Methylfuran-2-carbaldehyde5-Methyl-2-furaldehyde5-Methyl-2-furfural5-Methyl-2-furancarboxaldehyde2-Furancarboxaldehyde, 5-methyl-5-methyl-2-furancarbaldehydeEINECS 210-622-6Furfural, 5-methyl-CCRIS 2921BRN 01068955-Methyl-2-furanaldehyde
이름 더 보기
5-메틸퍼퓨랄메틸(5-)-2-퍼퓨랄FEMA 2702Methylfurfural5-methyl fural
5-MethyIfurfuralUNII-4482BZC72D5-METHYLFURAN-2-ALDEHYDEAI3-365915-17-09-00404 (Beilstein Handbook Reference)METHYL-5-FURALDEHYDEMETHYL FURFURAL, 5-DTXSID1060714

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

SpringerMaterials PropertiesSchoenflies notation
FragrancesFragrance Ingredient (5-Methylfurfural) -> IFRA transparency List
LogP · 2건

0.67

0.67

Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.098-1.108
Flavoring AgentsEU Flavoring substances
Solubility · 2건

slightly soluble in water; soluble in oils

miscible (in ethanol)

Boiling Point · 2건

89.00 to 90.00 °C. @ 26.00 mm Hg

187 °C

Refractive Index1.525-1.532
Physical DescriptionColourless liquid, spicy-sweet, warm and slightly caramellic odour

물리화학적 성질

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 5건

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 · 3건

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

Hazard Classes and CategoriesSkin Irrit. 2 (11.4%)

안전 데이터

wgk
2
tsca
TSCA listed
rtecs
LT7032500
HS 번호
2932190090
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

Cellular LocationsCytoplasm

용도 및 제조

Use Classification · 3건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information2-Furancarboxaldehyde, 5-methyl-: ACTIVE
응용 분야 · 3건

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.

관련 반응

82건
반응 기록 만들기
HRID 25926 반응식
HRID 25926반응물로uspto-grants-1979_04
HRID 77907 반응식
HRID 77907반응물로uspto-grants-2014_09
HRID 136248 반응식
HRID 136248반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 138422 반응식
HRID 138422반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 168317 반응식
HRID 168317반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 253353 반응식
HRID 253353반응물로uspto-grants-2011_01
HRID 337504 반응식
HRID 337504반응물로uspto-grants-2014_11
HRID 432518 반응식
HRID 432518반응물로uspto-grants-2003_12
1 / 11 페이지

화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
더보기
새 노트새 반응견적 요청하기
녹는점
171 °C · 171 °C
끓는 점
187 °C · 187 °C (369 °F; 460 K)
밀도
1.098 · 1.098-1.108 g/mL (20 °C)
굴절률
1.53 · 1.53
FEMA
2702 · 2702 | 5-METHYLFURFURAL
인화점
72 °C · 72 °C
저장 조건
2 · 2-8°C
용해도
33 g/L · 33g/L
물리적 상태
clear liquid
색상
Light orange to Yellow to Green
Specific Gravity
1.1075 · 1.1075 (20/20℃)
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.

상·하류 제품 정보

상류 원료

람노오스N,N-다이메틸폼아마이드2-메틸퓨란2-Furancarboxylic acid, (tetrahydro-2-furanyl)methyl ester감마부티로락톤(GBL)2-옥소부틸아세테이트비닐 프로피온산염2,5-푸란디메탄올5-하이드록시메틸-2-푸르알데하이드

하류 제품

N,N-다이메틸폼아마이드(5-메틸-2-푸릴)메탄올2-메틸-5-프로피오닐-푸란2.5-디메틸퓨란푸르푸랄