基本情報
- CAS
18640-74-9- 標準SMILES
CC(C)Cc1nccs1- InChIKey
CMPVUVUNJQERIT-UHFFFAOYSA-N- 分子式
- C7H11NS
- 平均分子量
- 141.24 g/mol
- 単同位体質量
- 141.06122053
概要
2-isobutylthiazole is a 1,3-thiazole in which the hydrogen at position 2 has been replaced by an isobutyl group. A food flavour component with a green note that adds the characteristics of ripe tomatoes. Used in blackcurrent, papaya, melon, raspberry, and roast beef flavours, it also enhances the flavour of fresh lime. It has a role as a pheromone, a flavouring agent and a Maillard reaction product.
名称と識別子
- 優先名称
- 2-Isobutylthiazole
- IUPAC
- 2-(2-methylpropyl)-1,3-thiazole
- 現地名
- 2-イソブチルチアゾール
- 英語名
- 2-Isobutylthiazole
- 分子式
- C7H11NS
- 分子量
- 141.23
名称と別名
2-ISOBUTYLTHIAZOLE18640-74-92-(2-methylpropyl)-1,3-thiazoleThiazole, 2-isobutyl-2-Isobutyl-1,3-thiazoleThiazole, 2-(2-methylpropyl)-FEMA No. 3134DTXSID50256537N03TDY75DNSC-290430DTXCID405653CHEBI:133683
名称をさらに表示
2-イソブチルチアゾール2-(2-メチルプロピル)チアゾール2-イソブチルチアゾール, 98%FEMA 3134THIAZYL 1% DPGFEMA NUMBER 3134THIAZOLE, 2-ISOBUTYL2-Isobutylthiazole>2-Isobutylthiazole 97%''TOMATO LEAF'' THIAZOLE
RefChem:473818242-470-12-(2-Methylpropyl)thiazole2-ISOBUTYL THIAZOLEThiazole, (2-methylpropyl)-MFCD000053342-(2-Methylpropyl) thiazole2-Isobutylthiazole, 8CI
データベース識別子
- CAS
18640-74-9- PubChem CID
- 62725
- DTXSID
DTXSID5025653- ChEMBL
CHEMBL1870000
物性
構造計算による物性
- XLogP
- 2.6
- 極性表面積
- 41.1 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
- 2
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 83
実験および物理化学的性質
FragrancesFragrance Ingredient (2-Isobutylthiazole) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.993-0.997
Flavoring AgentsEU Flavoring substances
Solubility
Slightly soluble water; Soluble in fats
Miscible at room temperature (in ethanol)
Boiling Point178-180 °C
Refractive Index1.490-1.499
Physical DescriptionColourless liquid; odour of tomato leaves
物理化学的性質
- 沸点
- 180 °C · 180 °C (lit.)
- 比重(密度)
- 0.995 g/mL · 0.995 g/mL at 25 °C (lit.)
- 屈折率
- 20 · n20/D 1.495(lit.)
- FEMA
- 3134 · 3134 | 2-ISOBUTYLTHIAZOLE
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
Warning
H302 (84%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1534 reports by companies from 17 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: Thiazole, 2-(2-methylpropyl)-
Regulation (EC) No 1831/2003 (amended)
Thiazole, 2-(2-methylpropyl)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Thiazole, 2-(2-methylpropyl)-: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (84%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- XJ5103412
- ridadr
- UN 1993 3/PG 3
- hs_code
- 29341000
- risk_code
- 36/37/38
- 消防法
- 危-4-2-III
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36-37/39
- hazard_class
- 3
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
Household ProductsInformation on 1 consumer products that contain Thiazole, 2-(2-methylpropyl)- in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationThiazole, 2-(2-methylpropyl)-: ACTIVE
応用分野
用途有機合成原料。
説明2-Isobutylthiazole has an odor of tomato leaves. Synthesized via cyclization of aliphatic amides with a,p-dibromo ether.
天然物の起源Reportedly identified as the odorous component of tomatoes and in processed tomatoes.
調製方法
製造方法By cyclization of aliphatic amides with α,β-dibromo ether.
上流・下流製品情報
上流原料
サプライヤー100 社
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
関連反応
3 件
化合物ノート
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