基本情報
- CAS
13679-70-4- 標準SMILES
Cc1ccc(C=O)s1- InChIKey
VAUMDUIUEPIGHM-UHFFFAOYSA-N- 分子式
- C6H6OS
- 平均分子量
- 126.18 g/mol
- 単同位体質量
- 126.01393581
概要
5-Methyl-2-thiophenecarboxaldehyde is a member of thiophenes.
名称と識別子
- 優先名称
- 5-Methyl-2-thiophenecarboxaldehyde
- IUPAC
- 5-methylthiophene-2-carbaldehyde
- 現地名
- 5-メチルチオフェン-2-アルデヒド
- 英語名
- 5-Methylthiophene-2-carboxaldehyde
- 分子式
- C6H6OS
- 分子量
- 126.18
名称と別名
13679-70-45-METHYL-2-THIOPHENECARBOXALDEHYDE5-Methylthiophene-2-carbaldehyde5-Methylthiophene-2-carboxaldehyde2-Thiophenecarboxaldehyde, 5-methyl-2-Formyl-5-methylthiophene5-Methyl-2-formylthiophene5-Methylthiophene-2-aldehydebread thiophene5-Methyl-2-thiophencarboxaldehydeFEMA No. 3209DTXSID0047169
名称をさらに表示
5-メチルチオフェン-2-アルデヒド5-メチル-2-チオフェンカルボアルデヒド5-メチル-2-テンアルデヒド5-メチルチオフェン-2-カルボアルデヒド5-メチル-2-チオフェンカルボキシアルデヒド5-メチルチオフェン-2-カルボキシアルデヒド2-ホルミル-5-メチルチオフェン5-メチル-2-チオフェンカルバルデヒド2-Methyl-5-thiophenecarboxaldehydeFEMA 3209AKOS B015983AKOS BBS-00003245TIMTEC-BB SBB004249
thiophene, 2-Methyl, 5-formyl5-Methyl-2-carboxaldehyde-thiopheneEINECS 237-178-6Thiophen-2-carboxaldehyde, 5-methylUNII-UDF14S002LNSC 875425-Methyl-2-thienylcarbaldehydeUDF14S002L
データベース識別子
物性
構造計算による物性
- XLogP
- 1.8
- 極性表面積
- 45.3 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
- 92.5
実験および物理化学的性質
FragrancesFragrance Ingredient (5-Methyl-2-thiophenecarboxaldehyde) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.168-1.172
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in most organic solvents
Miscible at room temperature (in ethanol)
Boiling Point113-114 °C (25 mm Hg)
Refractive Index1.574-1.586
Physical DescriptionPale yellow, gold, orange or dark brown liquid; roasted, nutty odour
物理化学的性質
- 融点
- 184 · 184-186 °C
- 沸点
- 114 °C/25 · 114 °C/25 mmHg (lit.)
- 比重(密度)
- 1.17 g/mL · 1.17 g/mL at 25 °C (lit.)
- 屈折率
- 20 · n20/D 1.583(lit.)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 4.8% (66 of 1383) of reports.
Warning
H302 (93%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1383 reports by companies from 7 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: 2-Thiophenecarboxaldehyde, 5-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Thiophenecarboxaldehyde, 5-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (93%)
安全データ
- F
- 8
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29349990
- risk_code
- 36/37/38
- 消防法
- 危-4-3-III
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 23-24/25-36-26-7/9-37
- hazard_class
- IRRITANT, AIR SENSITIVE
- ストレージクラス
- 10 - Combustible liquids
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information2-Thiophenecarboxaldehyde, 5-methyl-: ACTIVE
応用分野
用途有機合成原料。
説明May be synthesized from thiophene (or its derivatives) and formamide in the presence of POCl3; from N-(2-thenyl)formaldimines.
天然物の起源Reported found in French fried potato, roasted peanuts, tomato, wheat bread, raw chicken, cooked beef, pork liver, cognac, malt whiskey, coffee, popcorn, krill, shrimp and okra
使用5-Methylthiophene-2-carboxaldehyde is used as a food additive. It is an analytical reagent. The reagent has been synthesized and characterized using IR, 1H NMR and Mass spectral data.
一般的な説明5-Methyl-2-thiophenecarboxaldehyde can be obtained as a product from 2-thiophenecarboxaldehyde via metalation, and alkylation, followed by a series of reactions.
調製方法
製造方法From thiophene (or its derivatives) and formamide in the presence of POCl3; from N-(2-thienyl)formaldimines.
上流・下流製品情報
上流原料
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