基本情報
- CAS
19872-52-7- 標準SMILES
CC(=O)CC(C)(C)S- InChIKey
QRNZMFDCKKEPSX-UHFFFAOYSA-N- 分子式
- C6H12OS
- 平均分子量
- 132.23 g/mol
- 単同位体質量
- 132.06088618
概要
4-mercapto-4-methylpentan-2-one is an alkylthiol that is 4-methylpentan-2-one substituted at position 4 by a mercapto group. It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is an alkanethiol and a methyl ketone.
名称と識別子
- 優先名称
- 4-Mercapto-4-methyl-2-Pentanone
- IUPAC
- 4-methyl-4-sulfanylpentan-2-one
- 現地名
- 4-メルカプト-4-メチルペンタン-2-オン
- 英語名
- 4-Mercapto-4-methylpentan-2-one
- 分子式
- C6H12OS
- 分子量
- 132.22
名称と別名
19872-52-74-Mercapto-4-methyl-2-pentanone4-Mercapto-4-methylpentan-2-one4-methyl-4-sulfanylpentan-2-one2-Pentanone, 4-mercapto-4-methyl-4-methyl-4-mercapto-2-pentanone9524RG5ZQLDTXSID8051839FEMA NO. 3997CHEBI:778562-MERCAPTO-2-METHYLPENTAN-4-ONERefChem:524398
名称をさらに表示
4-メルカプト-4-メチル-2-ペンタノン4-メチル-4-メルカプト-2-ペンタノン4-メチル-4-メルカプトペンタン-2-オン4-メルカプト-4-メチルペンタン-2-オン4-メルカプト-4-メチル-2-ペンタノン, 98%FEMA 39974MMPCAT KETONEEinecs 243-386-8METHYLMERCAPTOPENTANONE
DTXCID3030395243-386-84-Methyl-4-mercaptopentan-2-one4-Methyl-4-thiolpentan-2-one4-Methyl-4-sulfanyl-2-pentanone4-Sulfanyl-4-methylpentan-2-one4-Sulphanyl-4-methylpentan-2-one4-Mercapto-4-methyl-pentan-2-one
データベース識別子
- CAS
19872-52-7
物性
構造計算による物性
- XLogP
- 0.8
- 極性表面積
- 18.1 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 2
- 重原子数
- 8
- 形式電荷
- 0
- 複雑度
- 96.7
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]
FragrancesFragrance Ingredient (4-Mercapto-4-methyl-2-pentanone) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.032-1.037
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in water; Insoluble in fat
partially soluble (in ethanol)
Boiling Point47-49 °C (15 mm Hg)
Refractive Index1.431-1.437
Physical Descriptioncolourless to pale yellow liquid; roasted meaty aroma
物理化学的性質
- 沸点
- 174 ℃ · 174℃
- 比重(密度)
- 0.961 · 0.961
- FEMA
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 71.2% (116 of 163) of all reports.
Warning
H226 (28.8%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 163 reports by companies from 7 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-Pentanone, 4-mercapto-4-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Pentanone, 4-mercapto-4-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 3 (28.8%)
安全データ
- wgk
- WGK 3
- tsca
- TSCA listed
- hs_code
- 2930.90.9250
- risk_code
- 10-36/37/38
- safety_code
- 26
- hazard_class
- 3
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
- ストレージクラス
- 3 - Flammable 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-Pentanone, 4-mercapto-4-methyl-: ACTIVE
応用分野
天然物の起源Reportedly present in sauvignon grapes, cabernet sauvignon wine, beer, green tea and grapefruit juice.
使用4-Mercapto-4-methyl-2-pentanone is one of the most strongly contributing odorants in the volatile fraction of a Japanese green tea (sen-cha) infusion, and on the basis of the results of an aroma extract dilution analysis. 4-mercapto-4-methyl-2-pentanone in the grapefruit/sulfury group was found in reconstituted concentrate after thermal concentration.
上流・下流製品情報
下流製品
サプライヤー100 社
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
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