메틸(5-)-2-퍼퓨랄
5-메틸퍼퓨랄 · 메틸(5-)-2-퍼퓨랄 · 2-Furancarboxaldehyde, 5-methyl- · 5-METHYLFURFURAL · 5-METHYL-2-FURFURAL · 5-Methyl-2-furancarboxaldehyde · 5-METHYL-2-FURALDEHYDE · FEMA 2702
식별자 및 물리적 특성
| CAS No. | 620-02-0 |
|---|---|
| 분자식 | C6H6O2 |
| 평균 분자량 | 110.11 g/mol |
| 단동위원소 질량 | 110.03677943 g/mol |
| SMILES | Cc1ccc(C=O)o1 |
| InChIKey | OUDFNZMQXZILJD-UHFFFAOYSA-N |
| PubChem CID | 12097 |
| ChEMBL | CHEMBL2230304 |
| ChEBI | CHEBI:2091 |
| EC No. | 210-622-6 |
| DTXSID | DTXSID1060714 |
| 현지명 | 메틸(5-)-2-퍼퓨랄 |
화학 및 물리적 성질
| XLogP | 0.7 |
|---|---|
| 극성 표면적 | 30.2 |
| 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 |
| SpringerMaterials Properties | Schoenflies notation |
| 향료 | Fragrance Ingredient (5-Methylfurfural) -> IFRA transparency List |
| LogP(분배 계수) | 0.67 |
| 식품 첨가물 | FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 1.098-1.1081.107 g/mL at 25 °C(lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | slightly soluble in watersoluble in oilsmiscible (in ethanol)33g/L |
| 끓는 점 | 89.00 to 90.00 °C. @ 26.00 mm Hg187 °C187-189 °C(lit.) |
| 굴절률 | 1.525-1.532n20/D 1.531 |
| Physical Description | Colourless liquid, spicy-sweet, warm and slightly caramellic odour |
| 녹는점 | 171 °C |
| FEMA | 2702 | 5-METHYLFURFURAL |
| 인화점 | 163 °F |
| 저장 조건 | 2-8°C |
| 물리적 상태 | 액체 |
| 비중 | 1.1075 (20/20℃) |
| 색상 | 매우 진한 노란색에서 갈색까지 |
| 냄새 | 디프로필렌 글리콜 중 10.00%. 스파이스 캐러멜 메이플 |
| 향취 유형 | 캐러멜 같은 |
| 생물학적 소스 | synthetic |
| 용해도 | 알코올과 물에 용해됩니다. |
| JECFA Number | 745 |
| BRN | 106895 |
| 헨리 상수 | 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(분배 계수) | 0.670 |
| NIST | 2-Furancarboxaldehyde, 5-methyl-(620-02-0) |
| EPA | 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 | This chemical does not meet GHS hazard criteria for 88.4% (380 of 430) of all reports.WarningH315 (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. |
|---|---|
| 규제 정보 | 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 Categories | Skin Irrit. 2 (11.4%) |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | LT7032500 |
| 관세 코드 | 29329995 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26 |
| 기존화학 물질 | KE-24113 |
| 저장 분류 | 10 - Combustible liquids |
용도
출처
Reported 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
용도
5-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 설명
5-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 및 합성 방법
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.