基本情報
- 標準SMILES
Cc1ccc(C=O)o1- InChIKey
OUDFNZMQXZILJD-UHFFFAOYSA-N- 分子式
- C6H6O2
- 平均分子量
- 110.11 g/mol
- 単同位体質量
- 110.03677943
概要
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.
名称と識別子
- 優先名称
- 5-Methylfurfural
- IUPAC
- 5-methylfuran-2-carbaldehyde
- 現地名
- 5-メチル-2-フルアルデヒド
- 英語名
- 5-Methyl furfural
- 分子式
- C6H6O2
- 分子量
- 110.11
名称と別名
名称をさらに表示
データベース識別子
- CAS
620-02-0- PubChem CID
- 12097
- DTXSID
DTXSID1060714- ChEMBL
CHEMBL2230304- ChEBI
CHEBI:2091- UNII
- 4482BZC72D
- EC Number
- 210-622-6
- Nikkaji
- J37.047I
物性
構造計算による物性
- XLogP
- 0.7
- 極性表面積
- 30.2 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 1
- 重原子数
- 8
- 形式電荷
- 0
- 複雑度
- 90.5
実験および物理化学的性質
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
物理化学的性質
- 融点
- 171 °C · 171 °C
- 沸点
- 187 · 187-189 °C(lit.)
- 比重(密度)
- 1.107 g/mL · 1.107 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.531
- FEMA
- 2702 · 2702 | 5-METHYLFURFURAL
- 闪点
- 163 °F · 163 °F
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- 33 g/リットル · 33g/リットル
- 外見
- 液体
- 比重
- 1.1075 · 1.1075 (20/20℃)
- 色
- 非常に濃い黄色から茶色
- 臭い (Odor)
- 10 %。スパイスキャラメルメープル · ジプロピレングリコール中10.00%。スパイスキャラメルメープル
- においのタイプ
- キャラメル状
- 由来生物
- synthetic
- 水溶解度
- アルコールと水に溶けます。
- JECFA Number
- 745 · 745
- BRN
- 106895 · 106895
- Henry's Law Constant
- 4.7 · 4.7×100 mol/(m3Pa) at 25℃, Ebert et al. (2023)
- 主な用途
- フレーバーそして香料
- 化粧品成分の機能
- 香料
- 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
- CAS データベース
- 620 · 620-02-0(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · 2-Furancarboxaldehyde, 5-methyl-(620-02-0)
- EPAの化学物質情報
- 2 · 2-Furancarboxaldehyde, 5-methyl- (620-02-0)
化学的性質
化学的特性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.
安全と法規制
GHS分類
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.
危険有害性情報
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
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- LT7032500
- hs_code
- 29329995
- risk_code
- 36/37/38
- 化審法
- (5)-41
- 消防法
- 危-4-3-III
- hazard_code
- Xi
- safety_code
- 26
- ストレージクラス
- 10 - Combustible liquids
化学と産業
薬理情報
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
応用分野
用途香料、着香料、医薬品合成原料
天然物の起源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
使用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.
一般的な説明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.
調製方法
製造方法From sucrose with HCl, followed by treating with stannous chloride; 5-Methyl furfural is produced by distillation of various methylpentoses with acid together.
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
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